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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">
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            <parameterList>
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               </parameter>
               <parameter dictRef="cc:programVersion">
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            </parameterList>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        zFract="0.68545251"/>
                  <atom elementType="H"
                        id="a83"
                        x3="1.84340971"
                        xFract="0.16269679"
                        y3="0.71242563"
                        yFract="0.0628777"
                        z3="14.56222609"
                        zFract="0.7046749"/>
                  <atom elementType="H"
                        id="a84"
                        x3="1.94075057"
                        xFract="0.17128796"
                        y3="3.17903081"
                        yFract="0.28057686"
                        z3="15.07285932"
                        zFract="0.72938475"/>
                  <atom elementType="H"
                        id="a85"
                        x3="0.46658006"
                        xFract="0.04117971"
                        y3="3.43174438"
                        yFract="0.30288101"
                        z3="14.04832301"
                        zFract="0.67980682"/>
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
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                  <bond atomRefs2="a4 a20" order="S"/>
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                  <bond atomRefs2="a5 a21" order="S"/>
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                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
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                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
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                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
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                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
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                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
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                  <bond atomRefs2="a18 a34" order="S"/>
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                  <bond atomRefs2="a21 a41" order="S"/>
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                  <bond atomRefs2="a21 a38" order="S"/>
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                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
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                  <bond atomRefs2="a39 a50" order="S"/>
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                  <bond atomRefs2="a40 a51" order="S"/>
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                  <bond atomRefs2="a51 a67" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a52 a67" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a53 a75" order="S"/>
                  <bond atomRefs2="a53 a72" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a57 a78" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a61 a78" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a65 a81" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a69 a82" order="S"/>
                  <bond atomRefs2="a69 a81" order="S"/>
                  <bond atomRefs2="a72 a82" order="S"/>
                  <bond atomRefs2="a72 a85" order="S"/>
                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
               </bondArray>
               <formula concise="C2H3Fe80">
                  <atomArray count="2 3 80" elementType="C H Fe"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4491.6213999999945</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</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-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">1131.0000</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="3">PAW_PBE Fe_pv 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Fe C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">55.85 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">14.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">80 2 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points</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>
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="85">2.954 2.956 2.950 2.953 2.956 2.957 2.953 2.955 2.953 2.948 2.950 2.953 2.947 2.952 2.952 2.948 2.461 2.458 2.436 2.454 2.464 2.451 2.434 2.460 2.446 2.441 2.462 2.443 2.457 2.457 2.441 2.448 2.581 2.593 2.598 2.578 2.584 2.564 2.577 2.577 2.593 2.607 2.591 2.598 2.601 2.593 2.601 2.591 2.464 2.451 2.450 2.414 2.513 2.395 2.444 2.422 2.446 2.433 2.443 2.443 2.495 2.406 2.452 2.422 2.772 2.950 2.948 2.771 2.429 2.940 2.949 2.694 2.932 2.956 2.919 2.952 2.946 2.941 2.951 2.950 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="85">2.969 2.971 2.964 2.967 2.971 2.973 2.968 2.971 2.968 2.963 2.965 2.967 2.962 2.967 2.966 2.962 2.411 2.410 2.387 2.405 2.416 2.402 2.385 2.411 2.397 2.392 2.413 2.393 2.408 2.407 2.392 2.399 2.542 2.555 2.559 2.540 2.546 2.527 2.539 2.539 2.555 2.569 2.552 2.560 2.562 2.555 2.563 2.553 2.426 2.402 2.400 2.363 2.463 2.348 2.395 2.374 2.399 2.384 2.397 2.395 2.447 2.357 2.404 2.373 2.775 2.964 2.962 2.775 2.431 2.954 2.961 2.694 2.948 2.972 2.932 2.968 2.960 2.956 2.966 2.966 -0.043 -0.028 0.009 0.007 0.005</array>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.119</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-1.668</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">212.966</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">211.179</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-660.40874602</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-660.37043616</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-660.38959109</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.1016</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5068020E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.330338539582355</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.330338539582355</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.66516926979118</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>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.5000"
                        zFract="0.36292952"/>
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                        x3="2.83258463"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.5000"
                        zFract="0.36292952"/>
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                        y3="0.0000"
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                        y3="0.0000"
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                        y3="2.83258463"
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         </module>
      </module>
   </module>
</module>
