<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-12-01T12:20:14.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.551628681987994</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.551699853100544</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">15.530409778</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>
                  <atom elementType="C"
                        id="a1"
                        x3="4.1332996"
                        xFract="0.39168786"
                        y3="8.10776559"
                        yFract="0.76836774"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a2"
                        x3="6.3941941"
                        xFract="0.60595758"
                        y3="8.10735927"
                        yFract="0.76831991"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.5499972"
                        xFract="0.43117338"
                        y3="9.5032532"
                        yFract="0.90061842"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a4"
                        x3="8.04778429"
                        xFract="0.76267865"
                        y3="6.4540016"
                        yFract="0.61162197"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a5"
                        x3="8.04827898"
                        xFract="0.76273491"
                        y3="4.19273942"
                        yFract="0.39731885"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a6"
                        x3="9.44361033"
                        xFract="0.89496574"
                        y3="6.03784958"
                        yFract="0.57217688"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a7"
                        x3="9.4437347"
                        xFract="0.89498345"
                        y3="4.60950565"
                        yFract="0.43681064"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.39545947"
                        xFract="0.60610059"
                        y3="2.53947867"
                        yFract="0.24064373"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.13434191"
                        xFract="0.39180973"
                        y3="2.53991568"
                        yFract="0.24069447"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.97868727"
                        xFract="0.566608"
                        y3="1.14414512"
                        yFract="0.10840765"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.5504145"
                        xFract="0.43124759"
                        y3="1.14451295"
                        yFract="0.1084484"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4805324"
                        xFract="0.2350585"
                        y3="6.45400247"
                        yFract="0.61164501"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4808626"
                        xFract="0.23509917"
                        y3="4.19293012"
                        yFract="0.39735988"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.0849831"
                        xFract="0.10280109"
                        y3="6.03756397"
                        yFract="0.57218428"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.08528579"
                        xFract="0.1028357"
                        y3="4.60920149"
                        yFract="0.43681628"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.97838572"
                        xFract="0.56654476"
                        y3="9.50284463"
                        yFract="0.90057381"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="N"
                        id="a17"
                        x3="5.26367008"
                        xFract="0.49881871"
                        y3="7.32011687"
                        yFract="0.69371646"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="N"
                        id="a18"
                        x3="7.26092234"
                        xFract="0.68811078"
                        y3="5.32316606"
                        yFract="0.50445428"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="N"
                        id="a19"
                        x3="5.2649939"
                        xFract="0.49896073"
                        y3="3.32678298"
                        yFract="0.31526237"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="N"
                        id="a20"
                        x3="3.2680336"
                        xFract="0.30969633"
                        y3="5.32357584"
                        yFract="0.50450958"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="N"
                        id="a21"
                        x3="2.86827884"
                        xFract="0.27182067"
                        y3="2.92694506"
                        yFract="0.27737903"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="N"
                        id="a22"
                        x3="2.86762765"
                        xFract="0.27173908"
                        y3="7.71992247"
                        yFract="0.7316165"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="N"
                        id="a23"
                        x3="7.66022443"
                        xFract="0.72594354"
                        y3="7.71965733"
                        yFract="0.73157161"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="N"
                        id="a24"
                        x3="7.66160146"
                        xFract="0.72609392"
                        y3="2.92660704"
                        yFract="0.27732723"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="N"
                        id="a25"
                        x3="10.54044678"
                        xFract="0.99892431"
                        y3="3.84886719"
                        yFract="0.3647193"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="N"
                        id="a26"
                        x3="10.53993"
                        xFract="0.9988631"
                        y3="6.79902115"
                        yFract="0.6443097"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="N"
                        id="a27"
                        x3="6.7391399"
                        xFract="0.63868224"
                        y3="0.0474876"
                        yFract="0.00447268"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="N"
                        id="a28"
                        x3="3.78906854"
                        xFract="0.35909778"
                        y3="0.04834023"
                        yFract="0.00456565"
                        z3="0.00348161"
                        zFract="0.00022418"/>
                  <atom elementType="Zn"
                        id="a29"
                        x3="5.16455295"
                        xFract="0.48943262"
                        y3="5.52370825"
                        yFract="0.5234686"
                        z3="1.50348158"
                        zFract="0.09680888"/>
                  <atom elementType="Cl"
                        id="a30"
                        x3="5.15689953"
                        xFract="0.48869981"
                        y3="7.32741527"
                        yFract="0.69440858"
                        z3="2.91600279"
                        zFract="0.18776084"/>
                  <atom elementType="Cl"
                        id="a31"
                        x3="5.17220635"
                        xFract="0.49016377"
                        y3="4.12000129"
                        yFract="0.39043721"
                        z3="3.19096046"
                        zFract="0.20546531"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
               </bondArray>
               <formula concise="C16Cl2N12Zn">
                  <atomArray count="16 2 12 1" elementType="C Cl N Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">496.5666000000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</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">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">150.0000</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">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</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="4">PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE Zn 06Sep2000|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">C N Zn Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 14.001 65.390 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.000 5.000 12.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">16 12 1 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="31">0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="31">-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="31">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="31">-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-247.40006023</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-247.40006023</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-247.40006023</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.9662</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3569149E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.551699853100544</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">15.530409778</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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               <atomArray>
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                        yFract="0.76856246"
                        z3="0.00606"
                        zFract="0.0003902"/>
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                        id="a2"
                        x3="6.38947"
                        xFract="0.60550986"
                        y3="8.10908"
                        yFract="0.76848301"
                        z3="0.00853"
                        zFract="0.00054925"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.5459"
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                        yFract="0.90081052"
                        z3="0.01658"
                        zFract="0.00106758"/>
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                        zFract="0.00213903"/>
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                        z3="0.04421"
                        zFract="0.00284667"/>
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                        yFract="0.57243377"
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                        zFract="0.00320082"/>
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                        z3="0.03134"
                        zFract="0.00201798"/>
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                        x3="4.13003"
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                        yFract="0.24084937"
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                        x3="5.97465"
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                        x3="2.47614"
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                        y3="7.32286"
                        yFract="0.69397645"
                        z3="-0.00672"
                        zFract="-0.0004327"/>
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                        zFract="0.00153505"/>
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                        z3="0.02076"
                        zFract="0.00133673"/>
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                        z3="0.04554"
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                        yFract="0.36498779"
                        z3="0.05953"
                        zFract="0.00383312"/>
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                        x3="10.5355"
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                        yFract="0.64458729"
                        z3="0.04755"
                        zFract="0.00306174"/>
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                        x3="6.73491"
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                        y3="0.04917"
                        yFract="0.00463214"
                        z3="0.02896"
                        zFract="0.00186473"/>
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                        yFract="0.00475045"
                        z3="0.02609"
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                        x3="5.25988"
                        xFract="0.49846779"
                        y3="5.32475"
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                        z3="0.03994"
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                        yFract="0.64182423"
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                        yFract="0.45562639"
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                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="C16Cl2N12Zn">
                  <atomArray count="16 2 12 1" elementType="C Cl N Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">496.5666000000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
