<?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">2022-09-16T09:52:20.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.111229</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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>
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                        zFract="0.0000"/>
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                        xFract="0.3750"
                        y3="1.35187153"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
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                        yFract="0.16666667"
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                        yFract="0.16666667"
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                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.3750"
                        y3="4.0556145"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.0000"/>
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                        x3="9.4631005"
                        xFract="0.8750"
                        y3="4.0556145"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="1.3518715"
                        xFract="0.1250"
                        y3="6.75935747"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.3750"
                        y3="6.75935747"
                        yFract="0.83333333"
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                        zFract="0.0000"/>
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                        y3="6.75935747"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="6.75935747"
                        yFract="0.83333333"
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                        zFract="0.0000"/>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        xFract="0.5000"
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                        z3="1.911835"
                        zFract="0.09559175"/>
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                        z3="1.911835"
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                        y3="2.70374297"
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                        z3="1.911835"
                        zFract="0.09559175"/>
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                        y3="2.70374297"
                        yFract="0.33333333"
                        z3="1.911835"
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                        xFract="0.5000"
                        y3="2.70374297"
                        yFract="0.33333333"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        xFract="0.7500"
                        y3="2.70374297"
                        yFract="0.33333333"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        id="a21"
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                        xFract="0.0000"
                        y3="5.40748603"
                        yFract="0.66666667"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        y3="5.40748603"
                        yFract="0.66666667"
                        z3="1.911835"
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                        id="a23"
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                        xFract="0.5000"
                        y3="5.40748603"
                        yFract="0.66666667"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        xFract="0.7500"
                        y3="5.40748603"
                        yFract="0.66666667"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        id="a25"
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                        xFract="0.12441909"
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                        yFract="0.16441891"
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                        zFract="0.18899295"/>
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                        id="a26"
                        x3="4.06237061"
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                        y3="1.32553461"
                        yFract="0.1634197"
                        z3="3.7818144"
                        zFract="0.18909072"/>
                  <atom elementType="Rh"
                        id="a27"
                        x3="6.76146793"
                        xFract="0.62519514"
                        y3="1.33116161"
                        yFract="0.16411343"
                        z3="3.7916988"
                        zFract="0.18958494"/>
                  <atom elementType="Rh"
                        id="a28"
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                        xFract="0.87464229"
                        y3="1.34174401"
                        yFract="0.16541809"
                        z3="3.7902402"
                        zFract="0.18951201"/>
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                        id="a29"
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                        xFract="0.12477959"
                        y3="4.04662223"
                        yFract="0.49889138"
                        z3="3.7626608"
                        zFract="0.18813304"/>
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                        zFract="0.19148051"/>
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                        y3="4.06094447"
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                        z3="3.7975244"
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                        xFract="0.12416912"
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                        y3="6.72262894"
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                        id="a39"
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                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a57" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C2H6Rh48S">
                  <atomArray count="2 6 48 1" elementType="C H Rh S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4995.5503999999955</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">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</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">0.1500</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">452.0000</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: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>
            </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 Rh 04Feb2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE S 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Rh H C S</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">102.906 1.000 12.011 32.066</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">9.000 1.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 6 2 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="5">1 2 3 4 5</array>
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               </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">-371.37337047</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-371.31231801</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-371.34284424</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.7824</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2562124E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.814972001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.111229</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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>
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                        id="a1"
                        x3="1.35187"
                        xFract="0.12499986"
                        y3="1.35187"
                        yFract="0.16666648"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a2"
                        x3="4.05561"
                        xFract="0.37499958"
                        y3="1.35187"
                        yFract="0.16666648"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a3"
                        x3="6.75936"
                        xFract="0.62500023"
                        y3="1.35187"
                        yFract="0.16666648"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a4"
                        x3="9.4631"
                        xFract="0.87499995"
                        y3="1.35187"
                        yFract="0.16666648"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a5"
                        x3="1.35187"
                        xFract="0.12499986"
                        y3="4.05561"
                        yFract="0.49999945"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="4.05561"
                        xFract="0.37499958"
                        y3="4.05561"
                        yFract="0.49999945"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
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                        xFract="0.62500023"
                        y3="4.05561"
                        yFract="0.49999945"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a8"
                        x3="9.4631"
                        xFract="0.87499995"
                        y3="4.05561"
                        yFract="0.49999945"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a9"
                        x3="1.35187"
                        xFract="0.12499986"
                        y3="6.75936"
                        yFract="0.83333364"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a10"
                        x3="4.05561"
                        xFract="0.37499958"
                        y3="6.75936"
                        yFract="0.83333364"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="6.75936"
                        xFract="0.62500023"
                        y3="6.75936"
                        yFract="0.83333364"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="9.4631"
                        xFract="0.87499995"
                        y3="6.75936"
                        yFract="0.83333364"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.91184"
                        zFract="0.095592"/>
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                        id="a14"
                        x3="2.70374"
                        xFract="0.24999972"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.91184"
                        zFract="0.095592"/>
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                        id="a15"
                        x3="5.40749"
                        xFract="0.50000037"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.91184"
                        zFract="0.095592"/>
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                        id="a16"
                        x3="8.11123"
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                        y3="0.0000"
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                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
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                  <bond atomRefs2="a21 a33" order="S"/>
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                  <bond atomRefs2="a26 a43" order="S"/>
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                  <bond atomRefs2="a31 a48" order="S"/>
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                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
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                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
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                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a57" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
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                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C2H6Rh48S">
                  <atomArray count="2 6 48 1" elementType="C H Rh S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4995.5503999999955</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
