<?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">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 28 2025 12:32:09) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.415</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="Br"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="9.91504095"
                        zFract="0.56933913"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.49995905"
                        zFract="0.43066087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="Br2">
                  <atomArray count="2" elementType="Br"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.808</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.415</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="Br"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="9.915041"
                        zFract="0.56933913"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.499959"
                        zFract="0.43066087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="Br2">
                  <atomArray count="2" elementType="Br"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.808</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <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">14.0000</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">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</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="3">PAW_PBE|Br|06Sep2000</array>
                  <array dictRef="cc:atomType" size="1">Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</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</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="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="12">-22.0550 -19.3775 -10.8879 -8.8984 -8.8984 -6.9987 -6.9987 -4.8295 -0.8589 0.0610 0.1773 0.2599</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="12">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="6"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="5"
                          units="nonsi2:ev.angstrom-1">0.000000 -0.000000 -1.051229 0.000000 0.000000 1.051229 0.000000 -0.000000 -0.882009 -0.000000 0.000000 0.882009 0.000000 0.000000 -0.184806 -0.000000 -0.000000 0.184806 0.000000 0.000000 0.018182 0.000000 -0.000000 -0.018182 0.000000 -0.000000 0.001869 0.000000 0.000000 -0.001869</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.415</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="Br"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.91504"
                           zFract="0.56933908"/>
                     <atom elementType="Br"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.49996"
                           zFract="0.43066092"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="Br2">
                     <atomArray count="2" elementType="Br"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">159.808</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.415</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="Br"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.9049"
                           zFract="0.56875682"/>
                     <atom elementType="Br"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.5101"
                           zFract="0.43124318"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="Br2">
                     <atomArray count="2" elementType="Br"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">159.808</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.415</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="Br"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.87447"
                           zFract="0.56700947"/>
                     <atom elementType="Br"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.54053"
                           zFract="0.43299053"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="Br2">
                     <atomArray count="2" elementType="Br"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">159.808</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.415</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="Br"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.8664"
                           zFract="0.56654608"/>
                     <atom elementType="Br"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.5486"
                           zFract="0.43345392"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="Br2">
                     <atomArray count="2" elementType="Br"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">159.808</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.415</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="Br"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="9.86713"
                           zFract="0.566588"/>
                     <atom elementType="Br"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.54787"
                           zFract="0.433412"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="Br2">
                     <atomArray count="2" elementType="Br"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">159.808</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.55178814</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.55178814</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">0.55178814</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.7195</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1763059E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.415</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="Br"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="9.86712664"
                        zFract="0.56658781"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.54787336"
                        zFract="0.43341219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="Br2">
                  <atomArray count="2" elementType="Br"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.808</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
