<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-11-09T10:36:30.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077409</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">120.0</scalar>
               </crystal>
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                        y3="7.8948333"
                        yFract="0.99407889"
                        z3="8.29637544"
                        zFract="0.42019565"/>
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                        id="a2"
                        x3="-1.40021857"
                        xFract="0.34488155"
                        y3="7.90325024"
                        yFract="0.99513871"
                        z3="8.29968336"
                        zFract="0.42036319"/>
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                        x3="6.17058252"
                        xFract="0.67295269"
                        y3="0.00122686"
                        yFract="0.00015448"
                        z3="8.49404347"
                        zFract="0.43020716"/>
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                        xFract="0.99386244"
                        y3="2.60629158"
                        yFract="0.32817152"
                        z3="8.30033354"
                        zFract="0.42039612"/>
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                        xFract="0.67818133"
                        y3="2.60903351"
                        yFract="0.32851677"
                        z3="8.2985544"
                        zFract="0.42030601"/>
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                        id="a6"
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                        yFract="0.66791268"
                        z3="8.37087142"
                        zFract="0.42396873"/>
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                        x3="0.05762222"
                        xFract="0.34582072"
                        y3="5.39311343"
                        yFract="0.67907453"
                        z3="8.35580906"
                        zFract="0.42320585"/>
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                        id="a8"
                        x3="3.06976846"
                        xFract="0.67334636"
                        y3="5.37824731"
                        yFract="0.67720266"
                        z3="8.3493873"
                        zFract="0.4228806"/>
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                        id="a9"
                        x3="1.49582065"
                        xFract="0.21693715"
                        y3="0.85493068"
                        yFract="0.1076487"
                        z3="5.83889094"
                        zFract="0.29572873"/>
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                        id="a10"
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                        xFract="0.54897532"
                        y3="0.8739203"
                        yFract="0.11003978"
                        z3="5.77074643"
                        zFract="0.29227734"/>
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                        xFract="0.88505343"
                        y3="0.86540146"
                        yFract="0.10896713"
                        z3="5.79906911"
                        zFract="0.29371183"/>
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                        x3="-0.03764738"
                        xFract="0.21702288"
                        y3="3.51233694"
                        yFract="0.44225633"
                        z3="5.84325122"
                        zFract="0.29594957"/>
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                        xFract="0.55330777"
                        y3="3.50941552"
                        yFract="0.44188848"
                        z3="5.84502878"
                        zFract="0.2960396"/>
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                        xFract="0.88596906"
                        y3="3.53220786"
                        yFract="0.44475838"
                        z3="5.78530729"
                        zFract="0.29301482"/>
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                        yFract="0.77330663"
                        z3="5.78976688"
                        zFract="0.29324069"/>
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                        x3="1.49456301"
                        xFract="0.54930396"
                        y3="6.13632894"
                        yFract="0.7726566"
                        z3="5.80854745"
                        zFract="0.29419189"/>
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                        x3="4.55368974"
                        xFract="0.88366247"
                        y3="6.14862158"
                        yFract="0.77420443"
                        z3="5.80018366"
                        zFract="0.29376828"/>
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                        xFract="0.77462536"
                        y3="7.04517689"
                        yFract="0.8870943"
                        z3="3.21787631"
                        zFract="0.16297932"/>
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                        xFract="0.44036643"
                        y3="7.07350772"
                        yFract="0.89066158"
                        z3="3.19023539"
                        zFract="0.16157936"/>
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                        id="a20"
                        x3="-3.09531298"
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                        y3="7.08501547"
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                        z3="3.21311917"
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                        y3="4.39890464"
                        yFract="0.55388861"
                        z3="3.21983078"
                        zFract="0.16307831"/>
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                        xFract="0.44096267"
                        y3="4.42488572"
                        yFract="0.55716002"
                        z3="3.25674351"
                        zFract="0.16494787"/>
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                        id="a23"
                        x3="-1.53080608"
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                        y3="4.39725234"
                        yFract="0.55368056"
                        z3="3.20273754"
                        zFract="0.16221257"/>
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                        id="a24"
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                        xFract="0.77450602"
                        y3="1.75524821"
                        yFract="0.22101229"
                        z3="3.22102273"
                        zFract="0.16313868"/>
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                        id="a25"
                        x3="3.01606675"
                        xFract="0.44126076"
                        y3="1.78487967"
                        yFract="0.22474334"
                        z3="3.21654714"
                        zFract="0.162912"/>
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                        id="a26"
                        x3="-0.04918149"
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                        y3="1.76289645"
                        yFract="0.22197532"
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                        zFract="0.35790494"/>
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                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
               </bondArray>
               <formula concise="C18O15RhTi26">
                  <atomArray count="18 15 1 26" elementType="C O Rh Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1803.6310999999992</scalar>
               </property>
            </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:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">415</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">431.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</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">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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Rh 04Feb2005</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Rh</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 102.906</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 9.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 15 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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-555.29845153</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-555.27406693</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-555.29032333</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2815</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3998097E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170468</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077</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">120.0</scalar>
               </crystal>
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                        y3="7.89488333"
                        yFract="0.99408518"
                        z3="8.29641686"
                        zFract="0.42019776"/>
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                        id="a2"
                        x3="-1.40024148"
                        xFract="0.34488096"
                        y3="7.90328047"
                        yFract="0.99514251"
                        z3="8.29967999"
                        zFract="0.42036303"/>
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                        x3="6.17057978"
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                        y3="0.0012558"
                        yFract="0.00015812"
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                        z3="8.30035795"
                        zFract="0.42039737"/>
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                        id="a5"
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                        xFract="0.67818139"
                        y3="2.60906213"
                        yFract="0.32852037"
                        z3="8.29855804"
                        zFract="0.4203062"/>
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                        id="a6"
                        x3="-3.02021758"
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                        yFract="0.66791436"
                        z3="8.37088092"
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                        y3="5.393138"
                        yFract="0.67907762"
                        z3="8.35580984"
                        zFract="0.4232059"/>
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                        id="a8"
                        x3="3.06975223"
                        xFract="0.67334632"
                        y3="5.37827505"
                        yFract="0.67720615"
                        z3="8.34939894"
                        zFract="0.4228812"/>
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                        id="a9"
                        x3="1.49580565"
                        xFract="0.21693696"
                        y3="0.85495377"
                        yFract="0.10765161"
                        z3="5.83889119"
                        zFract="0.29572875"/>
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                        id="a10"
                        x3="4.52978411"
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            </molecule>
         </module>
      </module>
   </module>
</module>
