<?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 Oct 02 2019 15:04:02) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-07-25T11:08:06.000</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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                        z3="8.46495654"
                        zFract="0.38816648"/>
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                        id="a2"
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                        y3="6.00032037"
                        yFract="0.55421483"
                        z3="6.83633512"
                        zFract="0.31348491"/>
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                        id="a3"
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                        z3="7.66187617"
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                        y3="3.72793372"
                        yFract="0.34432764"
                        z3="4.34038831"
                        zFract="0.19903153"/>
                  <atom elementType="Zn"
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                        x3="8.9830572"
                        xFract="0.96042057"
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                        yFract="0.48932136"
                        z3="6.49071808"
                        zFract="0.2976364"/>
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                        yFract="0.23642098"
                        z3="6.47034831"
                        zFract="0.29670233"/>
                  <atom elementType="Zn"
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                        y3="10.22430609"
                        yFract="0.94435992"
                        z3="2.14974991"
                        zFract="0.09857828"/>
                  <atom elementType="Zn"
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                        x3="5.87386137"
                        xFract="0.54537374"
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                        yFract="0.01134344"
                        z3="2.50804149"
                        zFract="0.11500799"/>
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               <bondArray>
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                  <bond atomRefs2="a59 a75" order="S"/>
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                  <bond atomRefs2="a60 a65" order="S"/>
                  <bond atomRefs2="a60 a67" order="S"/>
                  <bond atomRefs2="a60 a73" order="S"/>
                  <bond atomRefs2="a60 a74" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a78" order="S"/>
                  <bond atomRefs2="a62 a73" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a71" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a72" order="S"/>
                  <bond atomRefs2="a65 a73" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a72" order="S"/>
                  <bond atomRefs2="a65 a71" order="S"/>
                  <bond atomRefs2="a65 a82" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a67 a73" order="S"/>
                  <bond atomRefs2="a67 a74" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a70 a82" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a82" order="S"/>
                  <bond atomRefs2="a72 a82" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
               </bondArray>
               <formula concise="H17Cu4NOZn60">
                  <atomArray count="17 4 1 1 60" elementType="H Cu N O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4208.730100000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/4Cu.HNO.60Zn.16H/c;;;;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;+1;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;1;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;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;55;5;6;7;8;9;10;11;12;13;14;15;16;18;19;20;21/CRV:;;;;1-1,2-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:83CuCuCuCuH2H3H2HH2H2HHH2HHH2HHH2HH2NOZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZn/rB:;;;;s2;s2;;;s3;s3;;s4;s4;;s2;;;;;s4;s1s17;s22;;;s3s9s10s16;s24s25;s24s27;s24s28;;s2s24s26s29;;;s20;s2s6s33;s24s28;s24s29s31s36;s24s33s36s37;s2s33s37;s33s38;s24s27s36s38;s5s6s8;s38s40s41;s36s38s40s43;s37s38s39s40s44;s24s31s33s35s38s39;s33s39s42s45;s3s26s29s30s31;s24s25s27s28s29;;s25s28s49;s50;s32;s4s32;s18s19s21s23;s28s29s51;s32s37s50s52;s32s52s53s54;s29s32s50s52s53s56s57;;s47s60;s5s42s60;s50s57;s52s57s63;s45s57s60s63s64;s28s29s36s37s50s56s57s59;s4s60;s36s37s44s45s57s63s65s66;s12s13s15;s44s45s65s68;s63s65s70;s64s65s67s71;s32s54s57s60s62s65s67;s34s60s67s72;s52s58s59;s50s56s59s75;s9s19s32s53;s2s7s31s32s39s62s73s77;s24s30s31s46s48s49;s46s79;s30s79;s65s70s71s72;s29s48s49s51s56;/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">792.0000</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="5">PAW_PBE Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Zn 06Sep2000</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="5">11.000 1.000 5.000 6.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">4 17 1 1 60</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.008</scalar>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.035</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.659</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">63.72691318</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">63.72585057</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">63.72655898</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5682</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7406750E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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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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                        x3="2.05965"
                        xFract="0.20127678"
                        y3="0.44919"
                        yFract="0.04148908"
                        z3="8.37322"
                        zFract="0.38395984"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="6.28612"
                        xFract="0.72872758"
                        y3="5.99798"
                        yFract="0.55399866"
                        z3="6.82819"
                        zFract="0.31311141"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="7.68166"
                        xFract="0.72536339"
                        y3="0.65152"
                        yFract="0.06017713"
                        z3="6.86311"
                        zFract="0.31471269"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.74533"
                        xFract="0.21749918"
                        y3="6.01236"
                        yFract="0.55532686"
                        z3="6.94433"
                        zFract="0.31843709"/>
                  <atom elementType="H"
                        id="a5"
                        x3="3.74397"
                        xFract="0.5494226"
                        y3="8.23875"
                        yFract="0.76096561"
                        z3="7.82072"
                        zFract="0.35862456"/>
                  <atom elementType="H"
                        id="a6"
                        x3="6.48971"
                        xFract="0.78695901"
                        y3="7.59259"
                        yFract="0.70128355"
                        z3="7.50491"
                        zFract="0.34414288"/>
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                        id="a7"
                        x3="4.8036"
                        xFract="0.58290282"
                        y3="5.63635"
                        yFract="0.520597"
                        z3="7.61946"
                        zFract="0.34939565"/>
                  <atom elementType="H"
                        id="a8"
                        x3="5.71428"
                        xFract="0.78309049"
                        y3="10.33132"
                        yFract="0.95424417"
                        z3="7.66327"
                        zFract="0.35140459"/>
                  <atom elementType="H"
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                        x3="5.15069"
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                        y3="2.86732"
                        yFract="0.26483774"
                        z3="7.77575"
                        zFract="0.35656243"/>
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                        id="a10"
                        x3="8.00348"
                        xFract="0.79253542"
                        y3="2.16624"
                        yFract="0.20008304"
                        z3="7.53712"
                        zFract="0.34561989"/>
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                        id="a11"
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                        yFract="0.02489585"
                        z3="7.63395"
                        zFract="0.3500601"/>
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                        x3="-1.72196"
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                        y3="8.15369"
                        yFract="0.75310911"
                        z3="7.85289"
                        zFract="0.36009974"/>
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                        y3="7.59144"
                        yFract="0.70117733"
                        z3="7.56202"
                        zFract="0.3467617"/>
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                        x3="-0.74413"
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                        zFract="0.35264636"/>
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                        x3="2.11939"
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                        yFract="0.13624182"
                        z3="10.04271"
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                        id="a24"
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                  <bond atomRefs2="a51 a83" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a75" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a77" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a56 a66" order="S"/>
                  <bond atomRefs2="a56 a83" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a64" order="S"/>
                  <bond atomRefs2="a57 a68" order="S"/>
                  <bond atomRefs2="a57 a66" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a57 a65" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a75" order="S"/>
                  <bond atomRefs2="a59 a75" order="S"/>
                  <bond atomRefs2="a59 a66" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a60 a65" order="S"/>
                  <bond atomRefs2="a60 a82" order="S"/>
                  <bond atomRefs2="a60 a67" order="S"/>
                  <bond atomRefs2="a60 a73" order="S"/>
                  <bond atomRefs2="a60 a74" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a78" order="S"/>
                  <bond atomRefs2="a62 a73" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a71" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a72" order="S"/>
                  <bond atomRefs2="a65 a73" order="S"/>
                  <bond atomRefs2="a65 a72" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a82" order="S"/>
                  <bond atomRefs2="a65 a71" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a67 a73" order="S"/>
                  <bond atomRefs2="a67 a74" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a74" order="S"/>
                  <bond atomRefs2="a70 a82" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a82" order="S"/>
                  <bond atomRefs2="a72 a82" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
               </bondArray>
               <formula concise="H17Cu4NOZn60">
                  <atomArray count="17 4 1 1 60" elementType="H Cu N O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4208.730100000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/4Cu.HNO.60Zn.16H/c;;;;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;+1;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;1;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;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;55;5;6;7;8;9;10;11;12;13;14;15;16;18;19;20;21/CRV:;;;;1-1,2-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:83CuCuCuCuH2H3H2HH2H2HHH3HHH2HHH2H2H2NOZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZnZn/rB:;;;;s2;s2;;;s3;s3;;s4;s4;;s2;;;;s1;s4;s1s17;s22;;;s3s9s10s16;s24s25;s24s27;s24s28;;s2s26s29;;;s20;s2s6s33;s24s28;s24s29s31s36;s24s36s37;s2s37;s33s38;s24s27s36s38;s5s6s8;s38s40s41;s36s38s40s43;s37s38s39s40s44;s24s31s33s35s38s39;s33s39s42s45;s3s26s29s30s31;s24s25s27s28s29s48;;s25s28s49;s50;s32s48;s4s32s52;s18s19s21s23;s28s29s51;s32s37s50s52;s32s34s52s53s54;s29s50s52s53s56s57;;s47s60;s4s5s13s42s60;s50s57;s52s57s63;s45s57s60s63s64;s28s29s36s37s50s56s57s59;s4s60;s36s37s44s45s57s63s65s66;s12s13s15;s44s45s65s68;s63s65s70;s64s65s67s71;s32s54s57s60s62s65s67;s60s67s69;s52s58s59;s50s56s59s75;s9s19s32s53;s2s7s31s32s39s62s73;s24s30s31s46s48s49;s35s46s79;s30s79;s60s65s70s71s72;s29s48s49s51s56;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
