<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-10-14T13:49:49.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.0</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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                        xFract="0.0543909"
                        y3="0.17330701"
                        yFract="0.01191777"
                        z3="0.28883492"
                        zFract="0.01312886"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.71080206"
                        xFract="0.04887959"
                        y3="9.41306996"
                        yFract="0.64730679"
                        z3="1.09892992"
                        zFract="0.04995136"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.94925605"
                        xFract="0.06527731"
                        y3="4.42121994"
                        yFract="0.30403319"
                        z3="1.14030994"
                        zFract="0.05183227"/>
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                        id="a4"
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                        xFract="0.04223706"
                        y3="6.89443007"
                        yFract="0.47410796"
                        z3="1.14690004"
                        zFract="0.05213182"/>
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                        id="a5"
                        x3="12.89919999"
                        xFract="0.88703683"
                        y3="0.17463396"
                        yFract="0.01200902"
                        z3="1.09023992"
                        zFract="0.04955636"/>
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                        id="a6"
                        x3="12.8486"
                        xFract="0.88355723"
                        y3="10.44749995"
                        yFract="0.71844124"
                        z3="1.5427401"
                        zFract="0.07012455"/>
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                        id="a7"
                        x3="11.75950003"
                        xFract="0.8086633"
                        y3="2.29270997"
                        yFract="0.15766235"
                        z3="1.5159001"
                        zFract="0.06890455"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.09090002"
                        xFract="0.76268581"
                        y3="6.60135002"
                        yFract="0.45395378"
                        z3="1.16485006"
                        zFract="0.05294773"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="14.06939998"
                        xFract="0.96750775"
                        y3="12.57409999"
                        yFract="0.86468074"
                        z3="0.9508059"
                        zFract="0.04321845"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="14.23250003"
                        xFract="0.97872362"
                        y3="2.23965007"
                        yFract="0.15401359"
                        z3="1.1792099"
                        zFract="0.05360045"/>
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                        id="a11"
                        x3="12.93780001"
                        xFract="0.88969123"
                        y3="4.47597993"
                        yFract="0.30779886"
                        z3="0.82123404"
                        zFract="0.03732882"/>
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                        id="a12"
                        x3="13.04270003"
                        xFract="0.89690487"
                        y3="8.10021002"
                        yFract="0.5570256"
                        z3="0.89439394"
                        zFract="0.04065427"/>
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                        id="a13"
                        x3="4.22248003"
                        xFract="0.29036648"
                        y3="12.1725"
                        yFract="0.83706399"
                        z3="0.61489208"
                        zFract="0.02794964"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.17842998"
                        xFract="0.14980368"
                        y3="2.22639993"
                        yFract="0.15310242"
                        z3="0.676038"
                        zFract="0.030729"/>
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                        id="a15"
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                        xFract="0.20580668"
                        y3="6.08616995"
                        yFract="0.41852649"
                        z3="1.22951994"
                        zFract="0.05588727"/>
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                        id="a16"
                        x3="3.03075003"
                        xFract="0.20841501"
                        y3="8.68550996"
                        yFract="0.59727481"
                        z3="0.65734108"
                        zFract="0.02987914"/>
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                        id="a17"
                        x3="3.30276003"
                        xFract="0.22712027"
                        y3="0.05846105"
                        yFract="0.00402018"
                        z3="0.52488898"
                        zFract="0.02385859"/>
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                        id="a18"
                        x3="5.09959997"
                        xFract="0.35068322"
                        y3="10.0258"
                        yFract="0.68944228"
                        z3="1.3414599"
                        zFract="0.06097545"/>
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                        id="a19"
                        x3="4.77513006"
                        xFract="0.32837046"
                        y3="4.48343004"
                        yFract="0.30831118"
                        z3="0.339856"
                        zFract="0.015448"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="4.83422005"
                        xFract="0.33243389"
                        y3="7.64463995"
                        yFract="0.5256975"
                        z3="1.93206002"
                        zFract="0.08782091"/>
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                        id="a21"
                        x3="5.72580002"
                        xFract="0.393745"
                        y3="14.18319994"
                        yFract="0.97533341"
                        z3="0.7680431"
                        zFract="0.03491105"/>
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                        id="a22"
                        x3="7.27660005"
                        xFract="0.50038857"
                        y3="1.63174998"
                        yFract="0.11221024"
                        z3="0.72327002"
                        zFract="0.03287591"/>
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                        id="a23"
                        x3="6.60089995"
                        xFract="0.45392283"
                        y3="6.01184994"
                        yFract="0.41341574"
                        z3="0.77397694"
                        zFract="0.03518077"/>
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                        id="a24"
                        x3="7.02565006"
                        xFract="0.48313154"
                        y3="8.39315003"
                        yFract="0.57717015"
                        z3="0.92265404"
                        zFract="0.04193882"/>
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                        id="a25"
                        x3="9.23290994"
                        xFract="0.63491776"
                        y3="12.51098902"
                        yFract="0.8603408"
                        z3="1.1519299"
                        zFract="0.05236045"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.37580998"
                        xFract="0.57597773"
                        y3="10.25910005"
                        yFract="0.70548558"
                        z3="1.59687"
                        zFract="0.072585"/>
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                        id="a27"
                        x3="8.10618994"
                        xFract="0.55743682"
                        y3="4.17130999"
                        yFract="0.28684768"
                        z3="21.92463768"
                        zFract="0.99657444"/>
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                        id="a28"
                        x3="8.87807001"
                        xFract="0.61051655"
                        y3="6.65868"
                        yFract="0.45789618"
                        z3="0.14063104"
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                        id="a29"
                        x3="11.61889994"
                        xFract="0.79899468"
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                        x3="10.29689997"
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                        y3="0.30641395"
                        yFract="0.02107111"
                        z3="1.89235002"
                        zFract="0.08601591"/>
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                        id="a31"
                        x3="10.48470002"
                        xFract="0.72099937"
                        y3="4.38390994"
                        yFract="0.3014675"
                        z3="0.36019104"
                        zFract="0.01637232"/>
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                        id="a32"
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                        xFract="0.7319608"
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                        z3="0.71449796"
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                        id="a33"
                        x3="1.90515004"
                        xFract="0.13101109"
                        y3="12.77090002"
                        yFract="0.87821405"
                        z3="1.38428004"
                        zFract="0.06292182"/>
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                        id="a34"
                        x3="1.30102997"
                        xFract="0.08946768"
                        y3="2.77313999"
                        yFract="0.19069999"
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                        zFract="0.13562864"/>
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                        id="a35"
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                        yFract="0.38528324"
                        z3="3.29991002"
                        zFract="0.14999591"/>
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                        id="a36"
                        x3="14.30068903"
                        xFract="0.98341276"
                        y3="8.35991001"
                        yFract="0.57488434"
                        z3="3.15790992"
                        zFract="0.14354136"/>
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                        id="a37"
                        x3="13.11029994"
                        xFract="0.9015535"
                        y3="12.63879995"
                        yFract="0.86912995"
                        z3="3.3235301"
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                        id="a38"
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                        id="a39"
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                        yFract="0.29195912"
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                        id="a51"
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                        id="a60"
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                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
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                  <bond atomRefs2="a168 a178" order="S"/>
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                  <bond atomRefs2="a176 a177" order="S"/>
                  <bond atomRefs2="a177 a178" order="S"/>
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                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
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                  <scalar dataType="xsd:string">PE</scalar>
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               </module>
               <module cmlx:templateRef="forces" id="forces">
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                          dictRef="cc:force"
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         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-607.84735241</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-607.81857979</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-607.83296610</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.0634</array>
                  </module>
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            <molecule id="final">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.0</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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                        x3="0.79095"
                        xFract="0.05439111"
                        y3="0.17331"
                        yFract="0.01191798"
                        z3="0.28883"
                        zFract="0.01312864"/>
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                        id="a2"
                        x3="0.7108"
                        xFract="0.04887945"
                        y3="9.41307"
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                        z3="1.09893"
                        zFract="0.04995136"/>
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                        x3="0.94926"
                        xFract="0.06527758"
                        y3="4.42122"
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                        z3="1.14031"
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                        z3="1.54274"
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                        z3="1.5159"
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                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a168 a176" order="S"/>
                  <bond atomRefs2="a168 a178" order="S"/>
                  <bond atomRefs2="a168 a177" order="S"/>
                  <bond atomRefs2="a169 a172" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a169 a173" order="S"/>
                  <bond atomRefs2="a170 a171" order="S"/>
                  <bond atomRefs2="a171 a173" order="S"/>
                  <bond atomRefs2="a174 a175" order="S"/>
                  <bond atomRefs2="a174 a177" order="S"/>
                  <bond atomRefs2="a175 a176" order="S"/>
                  <bond atomRefs2="a176 a177" order="S"/>
                  <bond atomRefs2="a177 a178" order="S"/>
               </bondArray>
               <formula concise="Cu178">
                  <atomArray count="178" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">11311.188000000026</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
