<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Apr 19 2024 10:32:06) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-10-06T15:40:45.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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="Rb"
                        id="a1"
                        x3="12.5000"
                        xFract="0.5000"
                        y3="12.5000"
                        yFract="0.5000"
                        z3="12.5000"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray/>
               <formula concise="Rb">
                  <atomArray count="1" elementType="Rb"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">85.4678</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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="Rb"
                        id="a1"
                        x3="12.5000"
                        xFract="0.5000"
                        y3="12.5000"
                        yFract="0.5000"
                        z3="12.5000"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray/>
               <formula concise="Rb">
                  <atomArray count="1" elementType="Rb"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">85.4678</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">9.0000</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">0.01</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">--</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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|Rb_sv|06Sep2000</array>
                  <array dictRef="cc:atomType" size="1">Rb</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">85.468</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">9.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="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="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="48">-31.7741 -15.9252 -15.9252 -15.9252 -2.4156 -0.8741 -0.8741 -0.8741 -0.1486 -0.0979 -0.0979 -0.0898 -0.0898 -0.0898 0.1478 0.2067 0.2067 0.2067 0.2513 0.2513 0.4393 0.4393 0.4393 0.4536 0.4536 0.4536 0.4566 0.4646 0.4646 0.4646 0.4739 0.4739 0.6080 0.6768 0.6768 0.6768 0.6910 0.6910 0.6910 0.7206 0.8712 0.8712 0.8712 0.9060 0.9060 0.9489 0.9625 0.9625</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="48">1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="48">-31.7231 -15.8373 -15.8373 -15.8373 -1.5538 0.0365 0.1513 0.1513 0.1513 0.2585 0.2585 0.3266 0.3300 0.3300 0.3300 0.4919 0.4919 0.4919 0.4963 0.4963 0.5007 0.5007 0.5007 0.6150 0.6150 0.6150 0.6317 0.7138 0.7138 0.7138 0.7417 0.8348 0.8348 0.8348 0.8490 0.8490 0.8597 0.9567 0.9567 0.9567 1.0297 1.0297 1.0297 1.0444 1.0460 1.0460 1.2223 1.2223</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="48">1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">-0.000000 -0.000000 -0.000000</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">25.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">25.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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="Rb"
                           id="a1"
                           x3="12.5000"
                           xFract="0.5000"
                           y3="12.5000"
                           yFract="0.5000"
                           z3="12.5000"
                           zFract="0.5000"/>
                  </atomArray>
                  <bondArray/>
                  <formula concise="Rb">
                     <atomArray count="1" elementType="Rb"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">85.4678</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
            </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="1">1</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="1">0.045</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="1">-0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="1">-0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="1">0.040</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.18609002</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.18609002</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-0.18609002</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.3001</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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="Rb"
                        id="a1"
                        x3="12.5000"
                        xFract="0.5000"
                        y3="12.5000"
                        yFract="0.5000"
                        z3="12.5000"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray/>
               <formula concise="Rb">
                  <atomArray count="1" elementType="Rb"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">85.4678</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
