<?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">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-01T16:25:33.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.0</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="I"
                        id="a1"
                        x3="4.0000"
                        xFract="0.5000"
                        y3="7.19152136"
                        yFract="0.89894017"
                        z3="4.0000"
                        zFract="0.5000"/>
                  <atom elementType="I"
                        id="a2"
                        x3="4.0000"
                        xFract="0.5000"
                        y3="1.88748704"
                        yFract="0.23593588"
                        z3="4.0000"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray/>
               <formula concise="I2">
                  <atomArray count="2" elementType="I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.80894</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:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <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">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">--</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="3">PAW_PBE|I|08Apr2002</array>
                  <array dictRef="cc:atomType" size="1">I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">126.904</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>
         </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">-20.6489 -10.2430 -7.6825 -7.6825 -7.1780 1.8976 1.8976 1.9696 3.8017 5.6329 6.3039 6.3039 7.6233 7.6233 7.9117 10.2281 10.9985 11.8139 11.8139 11.8712 12.7655 13.2445 13.2908 13.4460 14.3674 15.8494 16.5121 16.5121 16.9586 16.9586 17.3550 17.6171 17.6171 18.0620 18.5571 19.5461 20.1739 20.4517 20.5216 20.7336 20.7336 21.8932 21.8932 21.8954 22.0455 22.2192 22.2192 23.5017</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="48">2.00000 2.00000 2.00000 2.00000 2.00000 1.78622 1.78622 0.42756 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="6"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="35"
                          units="nonsi2:ev.angstrom-1">-0.000000 0.128770 0.000000 0.000000 -0.128770 -0.000000 0.000000 -1.371516 -0.000000 -0.000000 1.371516 0.000000 0.000000 -0.301088 -0.000000 -0.000000 0.301088 0.000000 -0.000000 -0.427792 0.000000 0.000000 0.427792 -0.000000 0.000000 -0.479209 0.000000 -0.000000 0.479209 -0.000000 0.000000 -0.707944 0.000000 -0.000000 0.707944 -0.000000 0.000000 -1.578965 0.000000 -0.000000 1.578965 -0.000000 0.000000 -5.178314 0.000000 -0.000000 5.178314 -0.000000 -0.000000 244.883769 -0.000000 0.000000 -244.883769 0.000000 0.000000 -55.323997 0.000000 -0.000000 55.323997 -0.000000 0.000000 -73.953386 0.000000 -0.000000 73.953386 -0.000000 0.000000 -77.297554 0.000000 -0.000000 77.297554 -0.000000 0.000000 -82.974749 0.000000 -0.000000 82.974749 -0.000000 0.000000 -83.993469 0.000000 -0.000000 83.993469 -0.000000 0.000000 -84.159226 0.000000 -0.000000 84.159226 -0.000000 0.000000 -84.110000 0.000000 -0.000000 84.110000 -0.000000 0.000000 -84.111002 0.000000 -0.000000 84.111002 -0.000000 0.000000 -84.109607 0.000000 -0.000000 84.109607 -0.000000 0.000000 -84.105997 0.000000 -0.000000 84.105997 -0.000000 0.000000 -84.098519 0.000000 -0.000000 84.098519 -0.000000 0.000000 -84.083399 0.000000 -0.000000 84.083399 -0.000000 0.000000 -84.052837 0.000000 -0.000000 84.052837 -0.000000 0.000000 -83.997137 0.000000 -0.000000 83.997137 -0.000000 0.000000 -83.870805 0.000000 -0.000000 83.870805 -0.000000 0.000000 -83.616772 0.000000 -0.000000 83.616772 -0.000000 0.000000 -83.768225 0.000000 -0.000000 83.768225 -0.000000 0.000000 -83.819761 0.000000 -0.000000 83.819761 -0.000000 0.000000 -83.844516 0.000000 -0.000000 83.844516 -0.000000 0.000000 -83.853920 0.000000 -0.000000 83.853920 -0.000000 0.000000 -83.857928 0.000000 -0.000000 83.857928 -0.000000 0.000000 -83.859681 0.000000 -0.000000 83.859681 -0.000000 0.000000 -83.860452 0.000000 -0.000000 83.860452 -0.000000 0.000000 -83.860791 0.000000 -0.000000 83.860791 -0.000000 0.000000 -83.860941 0.000000 -0.000000 83.860941 -0.000000 0.000000 -84.114761 0.000000 -0.000000 84.114761 -0.000000</matrix>
               </module>
            </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">-40.56576846</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-40.51912698</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-40.54244772</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.9415</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2325434E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.942669609</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.055865415</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">5.942669609</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="I"
                        id="a1"
                        x3="2.97133"
                        xFract="0.49999919"
                        y3="3.4684"
                        yFract="0.85515658"
                        z3="2.97133"
                        zFract="0.49999919"/>
                  <atom elementType="I"
                        id="a2"
                        x3="2.97133"
                        xFract="0.49999919"
                        y3="1.13451"
                        yFract="0.27972082"
                        z3="2.97133"
                        zFract="0.49999919"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="I2">
                  <atomArray count="2" elementType="I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.80894</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
