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<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/"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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                  <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="a32 a66" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a64" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a58" 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="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="C65IrFeN3">
                  <atomArray count="65 1 1 3" elementType="C Ir Fe N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1070.7776000000006</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">292.0000</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 Ir 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">C N Fe Ir</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 14.001 55.847 192.220</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">65 3 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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1140">-23.4436 -22.7919 -22.0713 -21.8712 -21.6212 -21.5550 -21.4036 -21.1283 -20.9319 -20.3983 -20.3643 -20.1612 -20.0909 -19.9771 -19.8749 -19.6677 -19.4833 -19.4297 -19.0642 -18.6149 -18.1777 -18.0279 -17.9911 -17.8930 -17.8153 -17.7954 -17.6902 -17.5987 -17.5658 -17.2243 -17.1766 -16.7537 -16.4393 -16.0556 -15.9341 -15.8258 -15.6412 -15.2975 -15.1795 -14.8533 -14.5903 -14.5316 -14.4583 -14.3495 -14.2112 -14.1342 -14.0693 -14.0561 -13.7824 -13.5113 -13.2492 -13.1792 -13.0221 -12.8220 -12.6412 -12.5647 -12.2079 -11.8879 -11.7355 -11.6588 -11.5169 -11.2779 -11.0931 -10.9645 -10.9114 -10.7840 -10.7612 -10.7441 -10.7024 -10.6589 -10.6028 -10.4888 -10.4520 -10.4106 -10.1087 -10.0108 -9.8770 -9.8354 -9.7673 -9.6130 -9.6080 -9.5774 -9.5406 -9.4894 -9.4750 -9.4284 -9.2474 -9.0698 -9.0285 -8.9921 -8.9719 -8.8041 -8.7643 -8.6816 -8.6362 -8.5459 -8.4822 -8.4603 -8.3951 -8.2591 -8.2203 -8.1327 -8.1279 -8.0986 -8.0630 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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="70">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 69 70</array>
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                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">0.001 0.002 -0.000 -0.002 0.001 -0.001 0.001 -0.001 0.002 -0.001 -0.000 -0.003 0.001 -0.000 0.001 -0.004 0.002 0.001 0.001 -0.005 0.001 -0.001 0.001 -0.001 0.004 -0.002 0.000 -0.000 0.000 -0.003 0.005 -0.003 -0.000 -0.000 0.001 -0.001 0.010 -0.006 0.019 0.011 0.003 0.002 0.001 0.001 -0.001 0.000 -0.002 0.003 -0.000 -0.004 0.006 -0.002 -0.000 0.001 -0.001 0.003 -0.001 0.007 -0.001 0.001 -0.007 -0.007 -0.058 -0.026 -0.028 -0.029 -0.002 -0.009 0.018 -0.004</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.035</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.101</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">1.930</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">1.864</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-638.24665744</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-638.24663706</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-638.24664725</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.9396</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.5564767E-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>
                  <atom elementType="C"
                        id="a1"
                        x3="14.60819"
                        xFract="0.98733539"
                        y3="-0.01088"
                        yFract="-0.00084875"
                        z3="6.98704"
                        zFract="0.36773895"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.04551"
                        xFract="0.04301425"
                        y3="0.70809"
                        yFract="0.05523819"
                        z3="6.98898"
                        zFract="0.36784105"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.86031"
                        xFract="0.98863096"
                        y3="2.12464"
                        yFract="0.16574342"
                        z3="6.98807"
                        zFract="0.36779316"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.2903"
                        xFract="0.04387703"
                        y3="2.84201"
                        yFract="0.22170555"
                        z3="6.9896"
                        zFract="0.36787368"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.08309"
                        xFract="0.98774738"
                        y3="4.26521"
                        yFract="0.33272955"
                        z3="6.98599"
                        zFract="0.36768368"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.51657"
                        xFract="0.04321675"
                        y3="4.9829"
                        yFract="0.38871663"
                        z3="6.98737"
                        zFract="0.36775632"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.31132"
                        xFract="0.98738646"
                        y3="6.40182"
                        yFract="0.49940676"
                        z3="6.98634"
                        zFract="0.36770211"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.74803"
                        xFract="0.04276044"
                        y3="7.12755"
                        yFract="0.55602104"
                        z3="6.98858"
                        zFract="0.36782"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.5142"
                        xFract="0.98508045"
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                        yFract="0.51997958"
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                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
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                  <bond atomRefs2="a32 a66" order="S"/>
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                  <bond atomRefs2="a36 a46" order="S"/>
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                  <bond atomRefs2="a39 a40" order="S"/>
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                  <bond atomRefs2="a40 a50" order="S"/>
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                  <bond atomRefs2="a42 a43" order="S"/>
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                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a58" 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"/>
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                  <bond atomRefs2="a53 a54" order="S"/>
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                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
