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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
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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 a66" 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 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a40" 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 a44" order="S"/>
                  <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 a59" 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 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 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">-1</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">-23.2362 -22.6018 -22.0596 -21.8911 -21.6127 -21.5535 -21.3744 -21.1352 -20.9676 -20.3982 -20.3418 -20.1725 -20.0915 -19.9864 -19.8752 -19.7000 -19.5087 -19.4638 -19.0627 -18.6443 -18.1809 -18.0369 -17.9462 -17.8870 -17.8163 -17.7935 -17.7476 -17.6770 -17.5824 -17.2233 -17.2052 -16.8546 -16.4520 -16.1131 -15.9288 -15.8408 -15.6508 -15.2677 -15.2458 -14.8792 -14.6435 -14.4754 -14.4138 -14.3949 -14.2300 -14.2209 -14.1114 -14.0834 -13.8141 -13.6033 -13.2656 -13.2208 -13.0466 -12.8843 -12.6869 -12.6392 -12.2335 -11.9293 -11.7518 -11.7335 -11.5540 -11.2298 -11.1652 -11.0341 -10.9054 -10.8050 -10.7466 -10.7230 -10.7210 -10.6829 -10.6685 -10.5821 -10.5518 -10.3794 -10.2123 -10.0854 -9.8008 -9.7767 -9.7719 -9.6601 -9.6451 -9.6142 -9.5777 -9.5377 -9.5346 -9.3976 -9.2855 -9.1751 -9.1245 -9.0842 -9.0655 -9.0026 -8.8217 -8.7953 -8.7576 -8.6735 -8.6326 -8.5627 -8.5145 -8.4253 -8.3376 -8.2683 -8.2191 -8.1952 -8.1563 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                  <bond atomRefs2="a20 a67" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a67" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a66" 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 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a40" 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 a44" order="S"/>
                  <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 a59" 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 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 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>
         </module>
      </module>
   </module>
</module>
