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<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">
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
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                        zFract="0.38645303"/>
                  <atom elementType="H"
                        id="a82"
                        x3="4.97455405"
                        xFract="0.47166478"
                        y3="3.83682033"
                        yFract="0.36379"
                        z3="7.7837014"
                        zFract="0.38918507"/>
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                        xFract="0.36859264"
                        y3="1.17740951"
                        yFract="0.11163666"
                        z3="8.3476738"
                        zFract="0.41738369"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
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                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
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                  <bond atomRefs2="a10 a33" order="S"/>
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                  <bond atomRefs2="a10 a15" order="S"/>
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                  <bond atomRefs2="a13 a14" order="S"/>
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                  <bond atomRefs2="a15 a18" order="S"/>
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                  <bond atomRefs2="a31 a32" order="S"/>
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                  <bond atomRefs2="a43 a63" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a44 a61" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a73" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a60" order="S"/>
                  <bond atomRefs2="a47 a66" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a75" order="S"/>
                  <bond atomRefs2="a49 a68" order="S"/>
                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a67" order="S"/>
                  <bond atomRefs2="a49 a69" order="S"/>
                  <bond atomRefs2="a50 a67" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a74" order="S"/>
                  <bond atomRefs2="a52 a68" order="S"/>
                  <bond atomRefs2="a52 a70" order="S"/>
                  <bond atomRefs2="a52 a69" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a72" order="S"/>
                  <bond atomRefs2="a53 a66" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a65" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a73" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a64 a74" order="S"/>
                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a64 a79" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a73" order="S"/>
                  <bond atomRefs2="a65 a75" order="S"/>
                  <bond atomRefs2="a66 a71" order="S"/>
                  <bond atomRefs2="a66 a75" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a74" order="S"/>
                  <bond atomRefs2="a70 a74" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a71 a75" order="S"/>
                  <bond atomRefs2="a73 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
               </bondArray>
               <formula concise="C2H5Ni72O4">
                  <atomArray count="2 5 72 4" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4313.943800000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H2O.72Ni.3HO/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:79,80,83;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;73;74;75/CRV:1.3,2.2,3.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*1.1/rA:83NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiO6O6O5HHHCC2HHO1/rB:s1;;s1s3;;s3s5;s2s4;s7;s4s6;s7s9;s6;s9s11;s8s10;s13;s10s12;s13s15;s12;s15s17;s1s2;s1s2s4s7s19;s1s3s4s20;s3s4s6s9s21;s3s5s6s22;s5s6s11s23;s2s7s8s20;s7s8s10s13s25;s4s7s9s10s20s22s26;s9s10s12s15s27;s6s9s11s12s22s24s28;s11s12s17s29;s8s13s14s26;s13s14s16s31;s10s13s15s16s26s28s32;s15s16s18s33;s12s15s17s18s28s30s34;s17s18s35;s19s20s21;s19s20s25s37;s21s22s23;s20s21s22s27s37s39;s23s24;s22s23s24s29s39s41;s20s25s26s27s38s40;s25s26s31s43;s22s27s28s29s40s42;s26s27s28s33s43s45;s24s29s30s42;s28s29s30s35s45s47;s26s31s32s33s44s46;s31s32s49;s28s33s34s35s46s48;s32s33s34s49s51;s30s35s36s48;s34s35s36s51s53;s41;s37s38s40s43;s37s39s40s56;s39s40s42s57;s39s41s42s58;s41s42s47s55s59;s38s43s44s56;s43s44s46s49s61;s40s43s56s62;s46s62s63;s42s47s60;s47s53s65;s44s49s50s62;s49s50s52s67;s49s52s62s64s68;s52s54;s53s54s66;s53s54s71;s45s58s63s64s65;s51s64s69s70s71;s48s65s66s71;s73;s74;s75;s64;s79;s79;s79;s80;/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-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">757.0000</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 Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="6">Ni O H C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">58.69 16.00 1.00 12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.00 6.00 1.00 4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">72 3 3 2 2 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">
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            </molecule>
         </module>
      </module>
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</module>
