<?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 Jan 05 2022 20:32:27) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">Shaheen</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-05-27T19:28:10.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.959199905</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.959199905</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.99189949</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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                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.47972413"
                        zFract="0.21926001"/>
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                        id="a20"
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                        id="a26"
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                        id="a27"
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                        id="a29"
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                  <bond atomRefs2="a86 a89" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a92 a94" order="S"/>
               </bondArray>
               <formula concise="C2Cu90O2">
                  <atomArray count="2 90 2" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5775.160200000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2CO.90Cu/c2*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:91,93;92,94;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;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90/CRV:2*1.1,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:94CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC2C2O1O1/rB:;;s1s2;s2s3;s1s2s4;s2s3s5;s1s4s6;s2s4s5s6s7;s3s5s7;s4s8;s4s5s9;s5s10;s11s12;s12s13;s4s8s9s11s12s14;s5s9s10s12s13s15;s11s14s16;s12s14s15s16s17;s13s15s17;s14s18;s14s15s19;s15s20;s21s22;s22s23;s14s18s19s21s22s24;s15s19s20s22s23s25;s21s24s26;s22s24s25s26s27;s23s25s27;s6s8;s6s7s9;s7s10;s6s8s9s16s31s32;s7s9s10s17s32s33;s31s32s34;s32s33s35;s31s34s36;s32s34s35s36s37;s33s35s37;s8s16s18s34s38;s9s16s17s19s34s35s39;s10s17s20s35s40;s16s18s19s26s41s42;s17s19s20s27s42s43;s34s38s39s41s42s44;s35s39s40s42s43s45;s41s44s46;s42s44s45s46s47;s43s45s47;s18s26s28s44s48;s19s26s27s29s44s45s49;s20s27s30s45s50;s26s28s29s51s52;s27s29s30s52s53;s44s48s49s51s52s54;s45s49s50s52s53s55;s51s54s56;s52s54s55s56s57;s53s55s57;s36s38;s36s37s39;s37s40;s36s38s39s46s61s62;s37s39s40s47s62s63;s61s62s64;s62s63s65;s61s64s66;s62s64s65s66s67;s63s65s67;s38s46s48s64s68;s39s46s47s49s64s65s69;s40s47s50s65s70;s46s48s49s56s71s72;s47s49s50s57s72s73;s64s68s69s71s72s74;s65s69s70s72s73s75;s71s74s76;s72s74s75s76s77;s73s75s77;s48s56s58s74s78;s49s56s57s59s74s75s79;s50s57s60s75s80;s56s58s59s81s82;s57s59s60s82s83;s74s78s79s81s82s84;s75s79s80s82s83s85;s81s84s86;s82s84s85s86s87;s83s85s87;s50;s53;s91;s92;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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">0.5000</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">1010.0000</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">0.20</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">--</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="3">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">90 2 2</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="4">1 2 3 4</array>
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            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                             dictRef="cc:freeEnergy"
                             units="nonsi:electronvolt">-344.83351758</scalar>
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                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-344.06531844</scalar>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.959199905</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.99189949</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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                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a74 a78" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a87" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a79" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a86" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a81 a88" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a82 a86" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a83 a87" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a83 a90" order="S"/>
                  <bond atomRefs2="a84 a89" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a84 a88" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a89" order="S"/>
                  <bond atomRefs2="a86 a89" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a92 a94" order="S"/>
               </bondArray>
               <formula concise="C2Cu90O2">
                  <atomArray count="2 90 2" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5775.160200000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2CO.90Cu/c2*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:91,93;92,94;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;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90/CRV:2*1.1,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:94CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC2C2O1O1/rB:;;s1s2;s2s3;s1s2s4;s2s3s5;s1s4s6;s2s4s5s6s7;s3s5s7;s4s8;s4s5s9;s5s10;s11s12;s12s13;s4s8s9s11s12s14;s5s9s10s12s13s15;s11s14s16;s12s14s15s16s17;s13s15s17;s14s18;s14s15s19;s15s20;s21s22;s22s23;s14s18s19s21s22s24;s15s19s20s22s23s25;s21s24s26;s22s24s25s26s27;s23s25s27;s6s8;s6s7s9;s7s10;s6s8s9s16s31s32;s7s9s10s17s32s33;s31s32s34;s32s33s35;s31s34s36;s32s34s35s36s37;s33s35s37;s8s16s18s34s38;s9s16s17s19s34s35s39;s10s17s20s35s40;s16s18s19s26s41s42;s17s19s20s27s42s43;s34s38s39s41s42s44;s35s39s40s42s43s45;s41s44s46;s42s44s45s46s47;s43s45s47;s18s26s28s44s48;s19s26s27s29s44s45s49;s20s27s30s45s50;s26s28s29s51s52;s27s29s30s52s53;s44s48s49s51s52s54;s45s49s50s52s53s55;s51s54s56;s52s54s55s56s57;s53s55s57;s36s38;s36s37s39;s37s40;s36s38s39s46s61s62;s37s39s40s47s62s63;s61s62s64;s62s63s65;s61s64s66;s62s64s65s66s67;s63s65s67;s38s46s48s64s68;s39s46s47s49s64s65s69;s40s47s50s65s70;s46s48s49s56s71s72;s47s49s50s57s72s73;s64s68s69s71s72s74;s65s69s70s72s73s75;s71s74s76;s72s74s75s76s77;s73s75s77;s48s56s58s74s78;s49s56s57s59s74s75s79;s50s57s60s75s80;s56s58s59s81s82;s57s59s60s82s83;s74s78s79s81s82s84;s75s79s80s82s83s85;s81s84s86;s82s84s85s86s87;s83s85s87;s50;s53;s91;s92;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
