<?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">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-08-04T08:04:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.208313470694652</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.807541296</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">104.99</scalar>
               </crystal>
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                        y3="0.57079027"
                        yFract="0.05272059"
                        z3="7.97517421"
                        zFract="0.36570717"/>
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                        id="a2"
                        x3="7.39419322"
                        xFract="0.69523252"
                        y3="0.50639303"
                        yFract="0.04677259"
                        z3="7.0587197"
                        zFract="0.32368251"/>
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                        id="a3"
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                        y3="6.26441109"
                        yFract="0.57860736"
                        z3="6.55022934"
                        zFract="0.30036533"/>
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                        zFract="0.11500799"/>
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                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a66" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a64" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a66" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a76" order="S"/>
                  <bond atomRefs2="a62 a82" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a72" order="S"/>
                  <bond atomRefs2="a64 a74" order="S"/>
                  <bond atomRefs2="a64 a75" order="S"/>
                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a67 a78" order="S"/>
                  <bond atomRefs2="a67 a73" order="S"/>
                  <bond atomRefs2="a67 a80" order="S"/>
                  <bond atomRefs2="a67 a76" order="S"/>
                  <bond atomRefs2="a68 a80" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a73" order="S"/>
                  <bond atomRefs2="a68 a74" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a73" order="S"/>
                  <bond atomRefs2="a69 a75" order="S"/>
                  <bond atomRefs2="a70 a73" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a75" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
               </bondArray>
               <formula concise="H17Cu4NZn60">
                  <atomArray count="17 4 1 60" elementType="H Cu N Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4192.730700000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/4Cu.H2N.60Zn.15H/h;;;;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;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;76;77;78;79;80;81;82;5;6;7;8;9;10;11;12;13;14;15;17;19;20;21/CRV:;;;;1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:82CuCuCuCuH2H2H2H2H3HHH2HH2HHH2HH2H2H3N4ZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZn/rB:;;;s3;s2;;;s4;;s4;s2;;s3;;;;;s1;s4;s1;s1s16s18;;;s24;s24;s17;s2s5s7s12;s26;s24s29;s24s25s26s29s30;s3;s29s30s31;s3s8s13s14;s2;;s19s27;s3s36;s30s33;s33s39;s23s33s39s40;s23s29s33s39s41;s36;s3s32s33s38s41;s40s41;s23s39s41s45;s31s32s33;s25s30s31s33s40;;s3s33s35s44s47s48;s4s27;s25s35s48;;s53;s30s39s40s48s54;s17s20s22s27;s24s25s30s48s55;s48s52s53s54s55s57;s53s58;s54s57s58s59;s7s21s28;s3s50s61;s51s52s58s61s62;s40s53s54s55s58s63;s35s47;s27s37s51s52s53s58s59s63;s51s62s64;s49;s49s68;s45s46s49s69;s9s10s15;s39s40s45s46s55s64s70;s45s49s64s67s68s69s70s72;s51s53s64s68s73;s54s64s69s72s73s74;s4s8s9s34s62s67;s2s6s21s52;s43s67s76;s23s36s41s45s46;s4s51s67s68s78;s78s80;s3s36s43s45s62;/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">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</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">786.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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 Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE Zn 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Cu H N Zn</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.546 1.000 14.001 65.390</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 1.000 5.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">4 17 1 60</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>
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
