<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        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">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-03-23T07:43:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.987099647</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.993499756</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>
               </crystal>
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                        yFract="0.49999999"
                        z3="1.9977505"
                        zFract="0.09992"/>
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                        zFract="0.29899311"/>
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                        zFract="0.30075288"/>
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                  <bond atomRefs2="a3 a54" order="S"/>
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                  <bond atomRefs2="a9 a61" order="S"/>
                  <bond atomRefs2="a9 a48" order="S"/>
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                  <bond atomRefs2="a17 a63" order="S"/>
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                  <bond atomRefs2="a17 a73" order="S"/>
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                  <bond atomRefs2="a18 a60" order="S"/>
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                  <bond atomRefs2="a20 a24" order="S"/>
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                  <bond atomRefs2="a21 a24" order="S"/>
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                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
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                  <bond atomRefs2="a30 a45" order="S"/>
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                  <bond atomRefs2="a32 a36" order="S"/>
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                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
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                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a41 a56" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a50" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a42 a51" order="S"/>
                  <bond atomRefs2="a43 a55" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a44 a58" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a66" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a64" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a67" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a69" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a68" order="S"/>
                  <bond atomRefs2="a52 a67" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a67" order="S"/>
                  <bond atomRefs2="a56 a68" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a72" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a58 a71" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a70" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a62 a71" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a72 a76" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
               </bondArray>
               <formula concise="C2H2Au18OPd54">
                  <atomArray count="2 2 18 1 54" elementType="C H Au O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9332.098700000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CO.CH2.18Au.54Pd/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:76,77;73;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;71;72/CRV:1.1,2.1;1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:77AuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdCHHC3O1/rB:;;;;;;;;;;;;;;;;;s1;s2;s3;s1s19;s1s2s19s20;s2s3s20s21;s1s4s22s23;s2s5s23s24;s3s6s24;s4s25;s4s5s25s26;s5s6s26s27;s4s7s28s29;s5s8s29s30;s6s9s30;s7s31;s7s8s31s32;s8s9s32s33;s1s19s22;s1s2s19s20s23;s2s3s20s21s24;s1s4s22s25s28;s1s2s4s5s23s25s26s29;s2s3s5s6s24s26s27s30;s4s7s28s31s34;s4s5s7s8s29s31s32s35;s5s6s8s9s30s32s33s36;s7s16;s2s11s38s39;s9s18;s1s10s37s40;s1s2s10s11s38s41s47;s2s3s11s12s39s42s47;s1s4s10s13s40s41s49s50;s2s5s11s14s41s42s50s51;s3s6s12s15s42s51;s4s13s40s43s52;s4s5s13s14s41s44s52s53;s5s6s14s15s42s45s53s54;s4s7s13s16s44s55s56;s5s8s14s17s44s45s56s57;s6s9s15s18s45s57;s9s18s48s60;s7s8s16s17s44s46s58s59;s8s9s17s18s45s48s59s60;s18s48s61;s10s11s47s50;s11s12s47s51;s10s13s49s52s55;s10s11s13s14s50s52s53s56;s11s12s14s15s51s53s54s57;s15s18s60s61;s13s14s17s56s58s59s62;s14s15s18s57s59s60s63;s17s71;s73;s73;s14s72;s76;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-02</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2500</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">754.0000</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="6">PAW_PBE Au 04Oct2007|PAW_PBE Pd 04Jan2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="6">Au Pd C H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">196.97106 .42 12.01 1.00 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">11.00 10.00 4.00 1.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">18 54 1 2 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <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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               <formula convention="iupac:inchi"
                        inline="InChI=1S/CO.CH2.18Au.54Pd/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
