<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        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">
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               </parameter>
               <parameter dictRef="cc:subversion">
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            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <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">60.0</scalar>
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                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a65" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
               </bondArray>
               <formula concise="C61FeN5Rh">
                  <atomArray count="61 1 5 1" elementType="C Fe N Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">961.4367000000004</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">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</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">286.0000</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">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>
            </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 C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE Fe 06Sep2000|PAW_PBE Rh 04Feb2005</array>
                  <array dictRef="cc:atomType" size="4">C N Fe Rh</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 14.001 55.847 102.906</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.000 5.000 8.000 9.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">61 5 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">Aut_ mesh</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">3 3 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="5">1 2 3 4 5</array>
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               </module>
            </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="68">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="68">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.538 0.377</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="68">-0.002 -0.008 -0.001 -0.005 -0.001 -0.009 -0.001 -0.004 -0.007 0.001 -0.005 -0.005 -0.002 -0.002 -0.003 -0.005 -0.003 0.001 -0.006 -0.012 0.002 -0.006 -0.005 -0.006 -0.000 -0.000 -0.004 0.000 -0.009 0.000 -0.002 -0.003 -0.008 -0.002 -0.002 -0.003 -0.005 -0.003 -0.010 -0.004 0.001 -0.010 -0.001 -0.005 -0.001 -0.006 -0.006 -0.002 -0.004 -0.001 -0.004 -0.003 -0.001 -0.008 -0.002 -0.004 -0.001 -0.014 -0.004 -0.007 -0.051 -0.053 -0.009 -0.034 -0.011 -0.041 2.607 0.397</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.052</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.394</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">2.914</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">2.572</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-615.24401572</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-615.23664073</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-615.24032823</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.4904</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5581024E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.801932335</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801932334569594</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</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">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="22.0024"
                        xFract="0.9883814"
                        y3="12.76945"
                        yFract="0.99614634"
                        z3="6.99852"
                        zFract="0.36834316"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.03636"
                        xFract="0.04470246"
                        y3="0.64896"
                        yFract="0.05062545"
                        z3="6.99551"
                        zFract="0.36818474"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.81508"
                        xFract="0.98679769"
                        y3="2.0933"
                        yFract="0.16329859"
                        z3="6.99406"
                        zFract="0.36810842"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.24438"
                        xFract="0.04228266"
                        y3="2.80335"
                        yFract="0.21868967"
                        z3="6.98888"
                        zFract="0.36783579"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.03614"
                        xFract="0.98574643"
                        y3="4.23519"
                        yFract="0.33038769"
                        z3="6.98687"
                        zFract="0.36773"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.46539"
                        xFract="0.0412054"
                        y3="4.94582"
                        yFract="0.38582402"
                        z3="6.98264"
                        zFract="0.36750737"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.26693"
                        xFract="0.98553895"
                        y3="6.3723"
                        yFract="0.4971039"
                        z3="6.98391"
                        zFract="0.36757421"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.69467"
                        xFract="0.04078474"
                        y3="7.08578"
                        yFract="0.55276256"
                        z3="6.98233"
                        zFract="0.36749105"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.51362"
                        xFract="0.98645442"
                        y3="8.50816"
                        yFract="0.66372259"
                        z3="6.98839"
                        zFract="0.36781"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.94584"
                        xFract="0.0422096"
                        y3="9.21634"
                        yFract="0.7189678"
                        z3="6.98925"
                        zFract="0.36785526"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.76184"
                        xFract="0.98748417"
                        y3="10.64374"
                        yFract="0.83031945"
                        z3="6.99596"
                        zFract="0.36820842"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.20485"
                        xFract="0.04482447"
                        y3="11.32997"
                        yFract="0.88385234"
                        z3="6.99585"
                        zFract="0.36820263"/>
                  <atom elementType="C"
                        id="a13"
                        x3="9.6704"
                        xFract="0.15743083"
                        y3="12.71346"
                        yFract="0.99177856"
                        z3="6.99303"
                        zFract="0.36805421"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.49122"
                        xFract="0.21097215"
                        y3="0.63813"
                        yFract="0.0497806"
                        z3="6.99003"
                        zFract="0.36789632"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.47776"
                        xFract="0.15401254"
                        y3="2.07513"
                        yFract="0.16188114"
                        z3="6.98669"
                        zFract="0.36772053"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.70743"
                        xFract="0.20881741"
                        y3="2.79991"
                        yFract="0.21842132"
                        z3="6.98176"
                        zFract="0.36746105"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.69999"
                        xFract="0.1526565"
                        y3="4.22686"
                        yFract="0.32973786"
                        z3="6.97937"
                        zFract="0.36733526"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.9198"
                        xFract="0.15161986"
                        y3="6.36621"
                        yFract="0.49662881"
                        z3="6.97779"
                        zFract="0.36725211"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.15492"
                        xFract="0.20834026"
                        y3="7.05132"
                        yFract="0.55007433"
                        z3="6.97755"
                        zFract="0.36723947"/>
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            </molecule>
         </module>
      </module>
   </module>
</module>
