<?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">2022-05-08T10:45:19.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.06910038</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.06910038</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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                        z3="3.68980404"
                        zFract="0.14764"/>
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                        id="a2"
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                        y3="1.84488685"
                        yFract="0.16666999"
                        z3="7.37935816"
                        zFract="0.29527"/>
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                        id="a3"
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                        z3="9.22425993"
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                        id="a6"
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                        id="a12"
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                        id="a19"
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                        id="a20"
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                        id="a21"
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                        id="a22"
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                        id="a23"
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                        id="a24"
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                        id="a26"
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                        y3="0.0000"
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                        z3="3.68980404"
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                        id="a27"
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                        id="a28"
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                        id="a29"
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                        id="a33"
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                        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:;s1;s1s2;s2;s1s3s4;s2s4s5;s1s3s6;s1s2s4s6s7;s2s5s7;s3s4s6;s4s5s7;s11;s11s12;s12;s11s13s14;s12s14s15;s3s6s11s13s16;s4s6s7s11s12s14s16s17;s5s7s12s15s17;s13s14s16;s14s15s17;s21;s21s22;s22;s21s23s24;s22s24s25;s13s16s21s23s26;s14s16s17s21s22s24s26s27;s15s17s22s25s27;;;s31;s31s32;s32;s1s3s4s11s31s33s34;s2s4s5s12s32s34s35;s1s3s31s33s36;s1s2s4s31s32s34s36s37;s2s5s32s35s37;s33s34s36;s34s35s37;s41;s41s42;s42;s11s13s14s21s41s43s44;s12s14s15s22s42s44s45;s3s11s13s33s36s41s43s46;s4s11s12s14s34s36s37s41s42s44s46s47;s5s12s15s35s37s42s45s47;s43s44s46;s44s45s47;s51;s51s52;s52;s21s23s24s51s53s54;s22s24s25s52s54s55;s13s21s23s43s46s51s53s56;s14s21s22s24s44s46s47s51s52s54s56s57;s15s22s25s45s47s52s55s57;;;s61;s61s62;s62;s31s33s34s41s61s63s64;s32s34s35s42s62s64s65;s31s33s61s63s66;s31s32s34s61s62s64s66s67;s32s35s62s65s67;s63s64s66;s64s65s67;s71;s71s72;s72;s41s43s44s51s71s73s74;s42s44s45s52s72s74s75;s33s41s43s63s66s71s73s76;s34s41s42s44s64s66s67s71s72s74s76s77;s35s42s45s65s67s72s75s77;s73s74s76;s74s75s77;s81;s81s82;s82;s51s53s54s81s83s84;s52s54s55s82s84s85;s43s51s53s73s76s81s83s86;s44s51s52s54s74s76s77s81s82s84s86s87;s45s52s55s75s77s82s85s87;;;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">
                  <array dataType="xsd:string"
                         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>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 1.000 16.000</array>
                  <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">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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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">-326.71802101</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-325.91751916</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-326.31777009</scalar>
                     <scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">-0.2051</scalar>
                  </module>
               </property>
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               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.06910038</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.06910038</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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                        z3="3.6898"
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                        id="a2"
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                        z3="7.37936"
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                        id="a3"
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                        z3="1.8449"
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                  <bond atomRefs2="a74 a89" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a90" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a88" order="S"/>
                  <bond atomRefs2="a76 a81" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a76 a89" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a89" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a77 a90" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a81 a88" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a90" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a83 a86" order="S"/>
                  <bond atomRefs2="a83 a88" 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="a86 a88" order="S"/>
                  <bond atomRefs2="a86 a89" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 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:;s1;s1s2;s2;s1s3s4;s2s4s5;s1s3s6;s1s2s4s6s7;s2s5s7;s3s4s6;s4s5s7;s11;s11s12;s12;s11s13s14;s12s14s15;s3s6s11s13s16;s4s6s7s11s12s14s16s17;s5s7s12s15s17;s13s14s16;s14s15s17;s21;s21s22;s22;s21s23s24;s22s24s25;s13s16s21s23s26;s14s16s17s21s22s24s26s27;s15s17s22s25s27;;;s31;s31s32;s32;s1s3s4s11s31s33s34;s2s4s5s12s32s34s35;s1s3s31s33s36;s1s2s4s31s32s34s36s37;s2s5s32s35s37;s33s34s36;s34s35s37;s41;s41s42;s42;s11s13s14s21s41s43s44;s12s14s15s22s42s44s45;s3s11s13s33s36s41s43s46;s4s11s12s14s34s36s37s41s42s44s46s47;s5s12s15s35s37s42s45s47;s43s44s46;s44s45s47;s51;s51s52;s52;s21s23s24s51s53s54;s22s24s25s52s54s55;s13s21s23s43s46s51s53s56;s14s21s22s24s44s46s47s51s52s54s56s57;s15s22s25s45s47s52s55s57;;;s61;s61s62;s62;s31s33s34s41s61s63s64;s32s34s35s42s62s64s65;s31s33s61s63s66;s31s32s34s61s62s64s66s67;s32s35s62s65s67;s63s64s66;s64s65s67;s71;s71s72;s72;s41s43s44s51s71s73s74;s42s44s45s52s72s74s75;s33s41s43s63s66s71s73s76;s34s41s42s44s64s66s67s71s72s74s76s77;s35s42s45s65s67s72s75s77;s73s74s76;s74s75s77;s81;s81s82;s82;s51s53s54s81s83s84;s52s54s55s82s84s85;s43s51s53s73s76s81s83s86;s44s51s52s54s74s76s77s81s82s84s86s87;s45s52s55s75s77s82s85s87;;;s91s92;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
