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        xmlns:convention="http://www.xml-cml.org/convention/"
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        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"
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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 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 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 a42" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a41 a64" 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 a66" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="C65AuFeN3">
                  <atomArray count="65 1 1 3" elementType="C Au Fe N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1075.5271500000006</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">294.0000</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">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">-23.2363 -22.6019 -22.0598 -21.8912 -21.6128 -21.5537 -21.3745 -21.1353 -20.9677 -20.3983 -20.3419 -20.1726 -20.0916 -19.9865 -19.8753 -19.7001 -19.5088 -19.4639 -19.0628 -18.6444 -18.1810 -18.0370 -17.9463 -17.8871 -17.8164 -17.7936 -17.7477 -17.6771 -17.5825 -17.2234 -17.2054 -16.8547 -16.4521 -16.1131 -15.9289 -15.8409 -15.6509 -15.2678 -15.2459 -14.8793 -14.6437 -14.4755 -14.4139 -14.3950 -14.2301 -14.2210 -14.1115 -14.0834 -13.8142 -13.6035 -13.2657 -13.2208 -13.0467 -12.8844 -12.6870 -12.6393 -12.2336 -11.9294 -11.7519 -11.7336 -11.5541 -11.2299 -11.1652 -11.0341 -10.9055 -10.8051 -10.7468 -10.7231 -10.7212 -10.6830 -10.6686 -10.5822 -10.5519 -10.3795 -10.2124 -10.0855 -9.8010 -9.7768 -9.7720 -9.6602 -9.6452 -9.6143 -9.5778 -9.5379 -9.5347 -9.3977 -9.2857 -9.1752 -9.1246 -9.0843 -9.0656 -9.0027 -8.8218 -8.7954 -8.7577 -8.6736 -8.6326 -8.5628 -8.5146 -8.4254 -8.3377 -8.2684 -8.2192 -8.1953 -8.1565 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-631.85414325</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-631.85414071</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-631.85414198</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.6853</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3324663E-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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                        x3="14.62734"
                        xFract="0.98928442"
                        y3="-0.02768"
                        yFract="-0.00215932"
                        z3="6.9994"
                        zFract="0.36838947"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.05875"
                        xFract="0.04415563"
                        y3="0.70176"
                        yFract="0.05474438"
                        z3="6.99622"
                        zFract="0.36822211"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.87295"
                        xFract="0.98967836"
                        y3="2.11968"
                        yFract="0.16535649"
                        z3="6.99624"
                        zFract="0.36822316"/>
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                        id="a4"
                        x3="2.29854"
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                        y3="2.84215"
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                        z3="6.99037"
                        zFract="0.36791421"/>
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                        id="a5"
                        x3="17.08204"
                        xFract="0.98759687"
                        y3="4.26725"
                        yFract="0.33288869"
                        z3="6.98878"
                        zFract="0.36783053"/>
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                        id="a6"
                        x3="3.51054"
                        xFract="0.04260654"
                        y3="4.9881"
                        yFract="0.38912229"
                        z3="6.98439"
                        zFract="0.36759947"/>
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                        id="a7"
                        x3="18.30901"
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                        y3="6.40587"
                        yFract="0.4997227"
                        z3="6.98601"
                        zFract="0.36768474"/>
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                        id="a8"
                        x3="4.75248"
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                        y3="7.13153"
                        yFract="0.55633152"
                        z3="6.98485"
                        zFract="0.36762368"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.5202"
                        xFract="0.98550413"
                        y3="8.54392"
                        yFract="0.66651224"
                        z3="6.98841"
                        zFract="0.36781105"/>
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                        id="a10"
                        x3="5.95187"
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                        y3="9.25648"
                        yFract="0.72209913"
                        z3="6.98938"
                        zFract="0.36786211"/>
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                        id="a11"
                        x3="20.76998"
                        xFract="0.98693415"
                        y3="10.67194"
                        yFract="0.83251933"
                        z3="6.99386"
                        zFract="0.36809789"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.19599"
                        xFract="0.04214225"
                        y3="11.38339"
                        yFract="0.88801964"
                        z3="6.99485"
                        zFract="0.36815"/>
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                        id="a13"
                        x3="2.28982"
                        xFract="0.15455461"
                        y3="0.00366"
                        yFract="0.00028552"
                        z3="6.99284"
                        zFract="0.36804421"/>
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                        id="a14"
                        x3="3.52477"
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                        yFract="0.05592078"
                        z3="6.98942"
                        zFract="0.36786421"/>
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                        id="a15"
                        x3="3.53816"
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                        id="a16"
                        x3="4.77478"
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                        zFract="0.36797474"/>
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                        x3="8.42886"
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                        id="a22"
                        x3="9.66719"
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                        id="a23"
                        x3="12.15144"
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                        id="a24"
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                        id="a25"
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         </module>
      </module>
   </module>
</module>
