<?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">2022-05-08T10:47:30.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.124400139</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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               <formula convention="iupac:inchi"
                        inline="InChI=1S/90Cu.H2O/h;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;93/rA:93CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuHHO/rB:;;s1s2;s2s3;s1s4;s2s4s5;s3s5;s1s2s4s6s7;s2s3s5s7s8;s4s6;s4s5s7;s5s8;s11s12;s12s13;s11s14;s12s14s15;s13s15;s4s6s7s11s12s14s16s17;s5s7s8s12s13s15s17s18;s14s16;s14s15s17;s15s18;s21s22;s22s23;s21s24;s22s24s25;s23s25;s14s16s17s21s22s24s26s27;s15s17s18s22s23s25s27s28;s6s9;s7s9s10;s8s10;s6s7s9s19s31s32;s7s8s10s20s32s33;s31s34;s32s34s35;s33s35;s31s32s34s36s37;s32s33s35s37s38;s6s16s19s34s36;s7s17s19s20s34s35s37;s8s18s20s35s38;s16s17s19s29s41s42;s17s18s20s30s42s43;s41s44;s42s44s45;s43s45;s34s36s37s41s42s44s46s47;s35s37s38s42s43s45s47s48;s16s26s29s44s46;s17s27s29s30s44s45s47;s18s28s30s45s48;s26s27s29s51s52;s27s28s30s52s53;s51s54;s52s54s55;s53s55;s44s46s47s51s52s54s56s57;s45s47s48s52s53s55s57s58;s36s39;s37s39s40;s38s40;s36s37s39s49s61s62;s37s38s40s50s62s63;s61s64;s62s64s65;s63s65;s61s62s64s66s67;s62s63s65s67s68;s36s46s49s64s66;s37s47s49s50s64s65s67;s38s48s50s65s68;s46s47s49s59s71s72;s47s48s50s60s72s73;s71s74;s72s74s75;s73s75;s64s66s67s71s72s74s76s77;s65s67s68s72s73s75s77s78;s46s56s59s74s76;s47s57s59s60s74s75s77;s48s58s60s75s78;s56s57s59s81s82;s57s58s60s82s83;s81s84;s82s84s85;s83s85;s74s76s77s81s82s84s86s87;s75s77s78s82s83s85s87s88;;;s91s92;/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">998.0000</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">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu H O</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 1.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">90 2 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="eigenvalues">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="cc:energies">
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                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             units="nonsi:electronvolt">-325.82088092</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-325.01349948</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-325.41719020</scalar>
                     <scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">-0.2459</scalar>
                  </module>
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               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.124400139</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.124400139</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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                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.85415"
                        zFract="0.07419004"/>
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                        y3="0.0000"
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                        z3="5.5622"
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                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
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                        z3="9.27024"
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                        y3="0.0000"
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                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a90" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a76 a81" order="S"/>
                  <bond atomRefs2="a76 a89" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a77 a90" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a89" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a83" order="S"/>
                  <bond atomRefs2="a78 a90" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a82 a90" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a83 a88" order="S"/>
                  <bond atomRefs2="a83 a90" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a89" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a86 a89" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
               </bondArray>
               <formula concise="H2Cu90O">
                  <atomArray count="2 90 1" elementType="H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5735.139400000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/90Cu.H2O/h;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;93/rA:93CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuHHO/rB:;;s1s2;s2s3;s1s4;s2s4s5;s3s5;s1s2s4s6s7;s2s3s5s7s8;s4s6;s4s5s7;s5s8;s11s12;s12s13;s11s14;s12s14s15;s13s15;s4s6s7s11s12s14s16s17;s5s7s8s12s13s15s17s18;s14s16;s14s15s17;s15s18;s21s22;s22s23;s21s24;s22s24s25;s23s25;s14s16s17s21s22s24s26s27;s15s17s18s22s23s25s27s28;s6s9;s7s9s10;s8s10;s6s7s9s19s31s32;s7s8s10s20s32s33;s31s34;s32s34s35;s33s35;s31s32s34s36s37;s32s33s35s37s38;s6s16s19s34s36;s7s17s19s20s34s35s37;s8s18s20s35s38;s16s17s19s29s41s42;s17s18s20s30s42s43;s41s44;s42s44s45;s43s45;s34s36s37s41s42s44s46s47;s35s37s38s42s43s45s47s48;s16s26s29s44s46;s17s27s29s30s44s45s47;s18s28s30s45s48;s26s27s29s51s52;s27s28s30s52s53;s51s54;s52s54s55;s53s55;s44s46s47s51s52s54s56s57;s45s47s48s52s53s55s57s58;s36s39;s37s39s40;s38s40;s36s37s39s49s61s62;s37s38s40s50s62s63;s61s64;s62s64s65;s63s65;s61s62s64s66s67;s62s63s65s67s68;s36s46s49s64s66;s37s47s49s50s64s65s67;s38s48s50s65s68;s46s47s49s59s71s72;s47s48s50s60s72s73;s71s74;s72s74s75;s73s75;s64s66s67s71s72s74s76s77;s65s67s68s72s73s75s77s78;s46s56s59s74s76;s47s57s59s60s74s75s77;s48s58s60s75s78;s56s57s59s81s82;s57s58s60s82s83;s81s84;s82s84s85;s83s85;s74s76s77s81s82s84s86s87;s75s77s78s82s83s85s87s88;;;s91s92;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
