<?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">2025-11-18T08:33:47.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.475205659462205</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.60363051114599</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">9.686864775</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">91.52</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.18730904"
                        xFract="0.01796665"
                        y3="0.06365348"
                        yFract="0.00623976"
                        z3="2.92445489"
                        zFract="0.30189901"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.14076393"
                        xFract="0.01353177"
                        y3="0.0712705"
                        yFract="0.00689985"
                        z3="9.24591947"
                        zFract="0.95448008"/>
                  <atom elementType="Zn"
                        id="a3"
                        x3="1.54335039"
                        xFract="0.14746072"
                        y3="0.0693587"
                        yFract="0.00848055"
                        z3="1.22300513"
                        zFract="0.12625397"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
               </bondArray>
               <formula concise="Cl2Zn">
                  <atomArray count="2 1" elementType="Cl Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.315</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">26.0000</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">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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="2">PAW_PBE Cl 06Sep2000|PAW_PBE Zn 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cl Zn</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">35.453 65.390</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">7.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">2 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="24">-20.1612 -19.8258 -12.6663 -12.3491 -12.3491 -12.1962 -12.1961 -9.4425 -8.7733 -7.7681 -7.7681 -7.2714 -7.2714 -2.2036 -0.6616 -0.6592 0.1627 1.1216 1.1592 1.2746 1.2924 1.3097 1.7701 1.8480</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="24">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="24">-20.1612 -19.8258 -12.6663 -12.3491 -12.3491 -12.1962 -12.1961 -9.4425 -8.7733 -7.7681 -7.7681 -7.2714 -7.2714 -2.2036 -0.6616 -0.6592 0.1627 1.1216 1.1592 1.2746 1.2924 1.3097 1.7701 1.8480</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="24">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="9"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="25"
                          units="nonsi2:ev.angstrom-1">0.944167 -0.003829 0.380628 0.933839 0.006428 -0.397926 -1.878006 -0.002599 0.017298 0.783032 -0.002807 0.570231 0.766454 0.005639 -0.589584 -1.549486 -0.002832 0.019353 0.263074 -0.002955 1.318364 0.219178 0.005250 -1.335782 -0.482252 -0.002295 0.017418 -0.627555 -0.006773 3.402731 -0.770632 0.009807 -3.482734 1.398188 -0.003034 0.080003 -0.369686 -0.007557 2.625819 -0.483591 0.007587 -2.673009 0.853277 -0.000030 0.047190 -0.325357 -0.007857 2.548773 -0.418832 0.006065 -2.587508 0.744189 0.001793 0.038735 -0.184426 -0.004172 2.249807 -0.258806 0.006103 -2.261682 0.443232 -0.001931 0.011876 0.114584 -0.004150 1.384900 0.084777 0.008208 -1.345132 -0.199362 -0.004057 -0.039768 0.272762 0.003741 -0.799814 0.305177 -0.001556 0.881928 -0.577939 -0.002185 -0.082114 0.301252 0.001427 -0.415592 0.322932 -0.001240 0.495315 -0.624184 -0.000187 -0.079723 0.296657 0.001840 -0.497262 0.325675 -0.001051 0.580128 -0.622331 -0.000789 -0.082867 0.246458 0.004223 -0.631158 0.259327 -0.001784 0.645046 -0.505785 -0.002439 -0.013888 0.188206 0.004159 -0.792210 0.209914 -0.002324 0.734121 -0.398120 -0.001835 0.058090 0.145348 0.003281 -0.524842 0.159732 -0.000069 0.503432 -0.305080 -0.003212 0.021410 0.071148 0.002007 0.074243 0.067716 0.000479 -0.003854 -0.138864 -0.002486 -0.070389 0.066298 0.001636 0.151839 0.058514 0.000321 -0.070176 -0.124812 -0.001956 -0.081663 0.061435 0.003835 0.057354 0.048716 -0.001083 -0.127339 -0.110150 -0.002751 0.069984 0.056187 -0.000059 -0.072278 0.034056 0.002650 -0.214848 -0.090244 -0.002591 0.287126 0.050494 -0.002291 -0.071932 0.037875 0.004003 -0.192881 -0.088369 -0.001712 0.264813 0.036342 0.000630 -0.083364 0.034359 -0.000090 -0.107983 -0.070701 -0.000539 0.191348 0.012438 0.001305 -0.104972 0.006458 -0.000077 0.059521 -0.018895 -0.001228 0.045451 0.009925 0.001817 -0.068109 0.006846 -0.000985 0.058693 -0.016772 -0.000831 0.009416 0.011772 0.001571 0.010644 0.002818 -0.001153 0.055127 -0.014589 -0.000418 -0.065771 0.011312 0.001641 0.011200 0.000276 -0.000446 0.010938 -0.011589 -0.001195 -0.022137 0.010241 0.001435 0.010062 0.000067 -0.000847 -0.006610 -0.010307 -0.000588 -0.003452</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-7.28447799</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-7.28447799</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-7.28447799</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.9726</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1255906E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.475205659462205</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.60363051114599</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">9.686864775</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">91.52</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.65381"
                        xFract="0.06251036"
                        y3="0.06213"
                        yFract="0.00668177"
                        z3="3.30864"
                        zFract="0.34155943"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.58972"
                        xFract="0.05640685"
                        y3="0.07504"
                        yFract="0.00781913"
                        z3="8.84927"
                        zFract="0.91353293"/>
                  <atom elementType="Zn"
                        id="a3"
                        x3="0.62789"
                        xFract="0.0600416"
                        y3="0.06711"
                        yFract="0.007119"
                        z3="1.23547"
                        zFract="0.12754075"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
               </bondArray>
               <formula concise="Cl2Zn">
                  <atomArray count="2 1" elementType="Cl Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.315</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
