<?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">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 28 2025 12:32:09) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
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                        yFract="0.168023"
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                        zFract="0.0500"/>
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                        zFract="0.0500"/>
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                        yFract="0.168023"
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                        zFract="0.0500"/>
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                        zFract="0.0500"/>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</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="3">PAW_PBE Ag 06Sep2000|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Ag N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">107.868 14.001 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 5.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">67 1 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="eigenvalues">
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                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                           z3="9.12658"
                           zFract="0.34986222"/>
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                           xFract="0.64509576"
                           y3="4.05184"
                           yFract="0.39189136"
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                           z3="9.46057"
                           zFract="0.34863427"/>
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                           zFract="0.04999987"/>
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                           y3="9.49162"
                           yFract="0.91802338"
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                           zFract="0.05000018"/>
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                           yFract="0.74302228"
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                           zFract="0.14999992"/>
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                           yFract="0.74302228"
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                           zFract="0.14999982"/>
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                           yFract="0.99302247"
                           z3="5.11615"
                           zFract="0.15000014"/>
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                           yFract="0.56823976"
                           z3="6.92066"
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                           yFract="0.81758903"
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                           yFract="0.56820784"
                           z3="7.10539"
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                           y3="8.4560"
                           yFract="0.81785888"
                           z3="7.29465"
                           zFract="0.24955284"/>
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                           xFract="0.64411331"
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                           z3="9.48482"
                           zFract="0.34957501"/>
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                           xFract="0.6436558"
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                           z3="9.66301"
                           zFract="0.34940881"/>
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                           y3="6.64141"
                           yFract="0.6423529"
                           z3="9.66849"
                           zFract="0.3496687"/>
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                           x3="15.96158"
                           xFract="0.89346849"
                           y3="9.23981"
                           yFract="0.89366848"
                           z3="9.84233"
                           zFract="0.34927052"/>
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                           id="a65"
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                           xFract="0.469068"
                           y3="4.75712"
                           yFract="0.46010559"
                           z3="11.47294"
                           zFract="0.44158444"/>
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                           xFract="0.21332803"
                           y3="4.80725"
                           yFract="0.46495413"
                           z3="11.25145"
                           zFract="0.44001332"/>
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                           x3="6.83343"
                           xFract="0.21622509"
                           y3="7.40714"
                           yFract="0.71641382"
                           z3="11.48319"
                           zFract="0.44190029"/>
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                           xFract="0.30413866"
                           y3="5.18927"
                           yFract="0.50190286"
                           z3="14.1589"
                           zFract="0.55513401"/>
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                           xFract="0.20399172"
                           y3="5.82802"
                           yFract="0.56368235"
                           z3="13.36418"
                           zFract="0.52376988"/>
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                           yFract="0.42408053"
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            </module>
         </module>
         <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">-70.64633617</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-70.64541548</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-70.64602927</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.6998</array>
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            <molecule id="final">
               <crystal>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                        z3="1.46751343"
                        zFract="0.0500"/>
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                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
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                  <bond atomRefs2="a51 a52" order="S"/>
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                  <bond atomRefs2="a53 a54" order="S"/>
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                  <bond atomRefs2="a55 a60" order="S"/>
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                  <bond atomRefs2="a58 a62" order="S"/>
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                  <bond atomRefs2="a60 a62" order="S"/>
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                  <bond atomRefs2="a61 a62" order="S"/>
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                  <bond atomRefs2="a68 a69" order="S"/>
               </bondArray>
               <formula concise="NO3Ag67">
                  <atomArray count="1 3 67" elementType="N O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7289.174299999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
