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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
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        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"
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        id="vasp.outcar">
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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>
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                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a67" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a70" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a70" order="S"/>
                  <bond atomRefs2="a41 a64" 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="a43 a44" 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"/>
                  <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 a65" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="C66AuFeN2">
                  <atomArray count="66 1 1 2" elementType="C Au Fe N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1073.5311500000007</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">293.0000</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 Au 04Oct2007</array>
                  <array dictRef="cc:atomType" size="4">C N Fe Au</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 14.001 55.847 196.966</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.000 5.000 8.000 11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">66 2 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">-22.9532 -22.1095 -21.8661 -21.5993 -21.5513 -21.4699 -21.2559 -20.9464 -20.4043 -20.2722 -20.1845 -20.1079 -20.0039 -19.8398 -19.7665 -19.5519 -19.4381 -19.2275 -18.8719 -18.2244 -17.9441 -17.9178 -17.8003 -17.7855 -17.7579 -17.7461 -17.6704 -17.5367 -17.3191 -17.1616 -17.1205 -16.6981 -16.3710 -15.8326 -15.7144 -15.6849 -15.5618 -15.1854 -15.0401 -14.8177 -14.5218 -14.3345 -14.2482 -14.1762 -14.0868 -14.0723 -14.0175 -13.9977 -13.7627 -13.4803 -13.1853 -13.1327 -12.9212 -12.7692 -12.5645 -12.4532 -12.1274 -11.8264 -11.6047 -11.5391 -11.4367 -11.1482 -10.9007 -10.7958 -10.7706 -10.7158 -10.7080 -10.6744 -10.6425 -10.5958 -10.5421 -10.5004 -10.4527 -10.2766 -10.1468 -9.9847 -9.7622 -9.6623 -9.6560 -9.6017 -9.5738 -9.5358 -9.5195 -9.4658 -9.2739 -9.2222 -9.1605 -9.1070 -9.0367 -9.0155 -8.9937 -8.9322 -8.7753 -8.7343 -8.6661 -8.6393 -8.6120 -8.4752 -8.3760 -8.2748 -8.2052 -8.1670 -8.1374 -8.0501 -8.0142 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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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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.018</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.290</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">1.328</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">1.056</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-631.69036659</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-631.68994890</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-631.69015775</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.7923</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1687346E-04</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="14.62521"
                        xFract="0.98906641"
                        y3="-0.02578"
                        yFract="-0.0020111"
                        z3="6.99772"
                        zFract="0.36830105"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.05998"
                        xFract="0.04431635"
                        y3="0.69977"
                        yFract="0.05458914"
                        z3="6.99419"
                        zFract="0.36811526"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.87317"
                        xFract="0.98974081"
                        y3="2.11846"
                        yFract="0.16526132"
                        z3="6.99428"
                        zFract="0.36812"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.29708"
                        xFract="0.04438695"
                        y3="2.84068"
                        yFract="0.22160179"
                        z3="6.98977"
                        zFract="0.36788263"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.08061"
                        xFract="0.98754629"
                        y3="4.26607"
                        yFract="0.33279664"
                        z3="6.98942"
                        zFract="0.36786421"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.50653"
                        xFract="0.04236488"
                        y3="4.98735"
                        yFract="0.38906378"
                        z3="6.9862"
                        zFract="0.36769474"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.30368"
                        xFract="0.98678723"
                        y3="6.40395"
                        yFract="0.49957292"
                        z3="6.98781"
                        zFract="0.36777947"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.74131"
                        xFract="0.04214301"
                        y3="7.13174"
                        yFract="0.5563479"
                        z3="6.98732"
                        zFract="0.36775368"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.50917"
                        xFract="0.98476988"
                        y3="8.54364"
                        yFract="0.66649039"
                        z3="6.99035"
                        zFract="0.36791316"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.93252"
                        xFract="0.03963016"
                        y3="9.2594"
                        yFract="0.72232692"
                        z3="6.9913"
                        zFract="0.36796316"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.76488"
                        xFract="0.98641876"
                        y3="10.67632"
                        yFract="0.83286102"
                        z3="6.99472"
                        zFract="0.36814316"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.19461"
                        xFract="0.04191757"
                        y3="11.38676"
                        yFract="0.88828253"
                        z3="6.99465"
                        zFract="0.36813947"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28901"
                        xFract="0.15467073"
                        y3="-0.00072"
                        yFract="-0.00005617"
                        z3="6.99115"
                        zFract="0.36795526"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5229"
                        xFract="0.21013437"
                        y3="0.71448"
                        yFract="0.05573667"
                        z3="6.98852"
                        zFract="0.36781684"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.53559"
                        xFract="0.15534629"
                        y3="2.1411"
                        yFract="0.16702747"
                        z3="6.98661"
                        zFract="0.36771632"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.77095"
                        xFract="0.21059019"
                        y3="2.86448"
                        yFract="0.22345843"
                        z3="6.98294"
                        zFract="0.36752316"/>
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                        id="a17"
                        x3="4.75566"
                        xFract="0.15366218"
                        y3="4.2975"
                        yFract="0.3352485"
                        z3="6.98226"
                        zFract="0.36748737"/>
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                        id="a18"
                        x3="6.01004"
                        xFract="0.15367037"
                        y3="6.46994"
                        yFract="0.5047208"
                        z3="6.98434"
                        zFract="0.36759684"/>
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                        id="a19"
                        x3="7.14575"
                        xFract="0.14836753"
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                  <bond atomRefs2="a40 a64" order="S"/>
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            </molecule>
         </module>
      </module>
   </module>
</module>
