<?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">2022-05-26T07:48:34.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.904700279</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.904700279</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>
               <atomArray>
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                        z3="1.81741093"
                        zFract="0.07272"/>
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                        id="a2"
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.45223279"
                        zFract="0.21816"/>
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                        id="a3"
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                        y3="0.0000"
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                        z3="9.08730407"
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                        z3="5.45223279"
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                        id="a6"
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                        z3="9.08730407"
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                        z3="3.63482186"
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                        y3="1.81748629"
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                        z3="7.26989364"
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                        id="a9"
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                        y3="0.0000"
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                        z3="3.63482186"
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                        id="a10"
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                        id="a11"
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                        id="a12"
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                        id="a18"
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                        id="a19"
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                        xFract="0.5000"
                        y3="0.0000"
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                        z3="3.63482186"
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                        id="a20"
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                        xFract="0.5000"
                        y3="0.0000"
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                        z3="7.26989364"
                        zFract="0.29089"/>
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                        id="a21"
                        x3="7.26983686"
                        xFract="0.66667003"
                        y3="0.0000"
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                        z3="1.81741093"
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                        id="a22"
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                        z3="5.45223279"
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                        id="a23"
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                        xFract="0.66667003"
                        y3="0.0000"
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                        z3="9.08730407"
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                        id="a24"
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                        id="a25"
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                        id="a26"
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                        z3="9.08730407"
                        zFract="0.36360998"/>
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                        id="a27"
                        x3="7.26983686"
                        xFract="0.66667003"
                        y3="1.81748629"
                        yFract="0.16666999"
                        z3="3.63482186"
                        zFract="0.14544"/>
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                        id="a28"
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                        id="a29"
                        x3="9.08721356"
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                        y3="0.0000"
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                        id="a30"
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                        id="a32"
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                        id="a33"
                        x3="0.0000"
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                        y3="3.63486385"
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                        id="a34"
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                        id="a35"
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                        id="a36"
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                        id="a37"
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                        id="a38"
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                        id="a39"
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                        id="a40"
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                        id="a41"
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                  <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;91/rA:91CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuH0/rB:;;s1;s2;s3;s1s2s4s5;s2s3s5s6;s1s2s4s5s7;s2s3s5s6s8;s4s9;s5s9s10;s6s10;s11;s12;s13;s4s5s9s11s12s14s15;s5s6s10s12s13s15s16;s11s12s14s15s17;s12s13s15s16s18;s14s19;s15s19s20;s16s20;s21;s22;s23;s14s15s19s21s22s24s25;s15s16s20s22s23s25s26;s21s22s24s25s27;s22s23s25s26s28;s4s7;s5s7s8;s6s8;s31;s32;s33;s31s32s34s35;s32s33s35s36;s4s5s7s17s31s32s34s35s37;s5s6s8s18s32s33s35s36s38;s4s14s17s34s39;s5s15s17s18s35s39s40;s6s16s18s36s40;s41;s42;s43;s34s35s39s41s42s44s45;s35s36s40s42s43s45s46;s14s15s17s27s41s42s44s45s47;s15s16s18s28s42s43s45s46s48;s14s24s27s44s49;s15s25s27s28s45s49s50;s16s26s28s46s50;s51;s52;s53;s44s45s49s51s52s54s55;s45s46s50s52s53s55s56;s24s25s27s51s52s54s55s57;s25s26s28s52s53s55s56s58;s34s37;s35s37s38;s36s38;s61;s62;s63;s61s62s64s65;s62s63s65s66;s34s35s37s47s61s62s64s65s67;s35s36s38s48s62s63s65s66s68;s34s44s47s64s69;s35s45s47s48s65s69s70;s36s46s48s66s70;s71;s72;s73;s64s65s69s71s72s74s75;s65s66s70s72s73s75s76;s44s45s47s57s71s72s74s75s77;s45s46s48s58s72s73s75s76s78;s44s54s57s74s79;s45s55s57s58s75s79s80;s46s56s58s76s80;s81;s82;s83;s74s75s79s81s82s84s85;s75s76s80s82s83s85s86;s54s55s57s81s82s84s85s87;s55s56s58s82s83s85s86s88;;/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">991.0000</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="2">PAW_PBE Cu 22Jun2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">90 1</array>
               </module>
            </module>
         </module>
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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">-317.64811940</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-316.91001729</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-317.27906834</scalar>
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                  </module>
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.904700279</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.904700279</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="a85 a90" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a89" order="S"/>
                  <bond atomRefs2="a86 a90" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
               </bondArray>
               <formula concise="HCu90">
                  <atomArray count="1 90" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5719.140000000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/90Cu.H">
                  <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;91/rA:91CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuH0/rB:;;s1;s2;s3;s1s2s4s5;s2s3s5s6;s1s2s4s5s7;s2s3s5s6s8;s4s9;s5s9s10;s6s10;s11;s12;s13;s4s5s9s11s12s14s15;s5s6s10s12s13s15s16;s11s12s14s15s17;s12s13s15s16s18;s14s19;s15s19s20;s16s20;s21;s22;s23;s14s15s19s21s22s24s25;s15s16s20s22s23s25s26;s21s22s24s25s27;s22s23s25s26s28;s4s7;s5s7s8;s6s8;s31;s32;s33;s31s32s34s35;s32s33s35s36;s4s5s7s17s31s32s34s35s37;s5s6s8s18s32s33s35s36s38;s4s14s17s34s39;s5s15s17s18s35s39s40;s6s16s18s36s40;s41;s42;s43;s34s35s39s41s42s44s45;s35s36s40s42s43s45s46;s14s15s17s27s41s42s44s45s47;s15s16s18s28s42s43s45s46s48;s14s24s27s44s49;s15s25s27s28s45s49s50;s16s26s28s46s50;s51;s52;s53;s44s45s49s51s52s54s55;s45s46s50s52s53s55s56;s24s25s27s51s52s54s55s57;s25s26s28s52s53s55s56s58;s34s37;s35s37s38;s36s38;s61;s62;s63;s61s62s64s65;s62s63s65s66;s34s35s37s47s61s62s64s65s67;s35s36s38s48s62s63s65s66s68;s34s44s47s64s69;s35s45s47s48s65s69s70;s36s46s48s66s70;s71;s72;s73;s64s65s69s71s72s74s75;s65s66s70s72s73s75s76;s44s45s47s57s71s72s74s75s77;s45s46s48s58s72s73s75s76s78;s44s54s57s74s79;s45s55s57s58s75s79s80;s46s56s58s76s80;s81;s82;s83;s74s75s79s81s82s84s85;s75s76s80s82s83s85s86;s54s55s57s81s82s84s85s87;s55s56s58s82s83s85s86s88;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
