<?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">
         <dummy/>
         <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">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-08T16:07:38.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">21.209091825567306</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.20909176843556</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">7.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-0.56330688"
                        xFract="0.336868"
                        y3="-0.7554467"
                        yFract="0.336868"
                        z3="15.2886353"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-0.56330688"
                        xFract="0.336868"
                        y3="-0.7554467"
                        yFract="0.836868"
                        z3="25.8931813"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-1.20745138"
                        xFract="0.836868"
                        y3="-1.8767267"
                        yFract="0.336868"
                        z3="25.8140428"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-1.20745138"
                        xFract="0.836868"
                        y3="-1.8767267"
                        yFract="0.836868"
                        z3="36.4185888"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-1.01517535"
                        xFract="0.486867"
                        y3="-1.09182846"
                        yFract="0.486867"
                        z3="23.73266059"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-1.01517535"
                        xFract="0.486867"
                        y3="-1.09182846"
                        yFract="0.986867"
                        z3="34.33720659"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-1.65931985"
                        xFract="0.986867"
                        y3="-2.21310846"
                        yFract="0.486867"
                        z3="34.25806809"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-1.65931985"
                        xFract="0.986867"
                        y3="-2.21310846"
                        yFract="0.986867"
                        z3="44.86261409"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-0.81859803"
                        xFract="0.13688452"
                        y3="-0.30697175"
                        yFract="0.13688452"
                        z3="11.01231071"
                        zFract="0.24833165"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-0.81859803"
                        xFract="0.13688452"
                        y3="-0.30697175"
                        yFract="0.63688452"
                        z3="21.61685671"
                        zFract="0.24833165"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-1.46274253"
                        xFract="0.63688452"
                        y3="-1.42825175"
                        yFract="0.13688452"
                        z3="21.53771821"
                        zFract="0.24833165"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-1.46274253"
                        xFract="0.63688452"
                        y3="-1.42825175"
                        yFract="0.63688452"
                        z3="32.14226421"
                        zFract="0.24833165"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-1.2678372"
                        xFract="0.28734959"
                        y3="-0.6443987"
                        yFract="0.28734959"
                        z3="19.44974381"
                        zFract="0.34708285"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.2678372"
                        xFract="0.28734959"
                        y3="-0.6443987"
                        yFract="0.78734959"
                        z3="30.05428981"
                        zFract="0.34708285"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-1.9119817"
                        xFract="0.78734959"
                        y3="-1.7656787"
                        yFract="0.28734959"
                        z3="29.97515131"
                        zFract="0.34708285"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-1.9119817"
                        xFract="0.78734959"
                        y3="-1.7656787"
                        yFract="0.78734959"
                        z3="40.57969731"
                        zFract="0.34708285"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="Cu16">
                  <atomArray count="16" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </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">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">176.0000</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="3">PAW_PBE|Cu|05Jan2001</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">16</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1856">-10.1133 -8.8376 -7.2366 -6.4691 -6.2260 -6.2260 -6.2255 -6.1107 -6.1102 -6.1101 -5.7405 -5.7405 -5.7401 -5.6597 -5.6597 -5.6595 -5.6117 -5.6111 -5.6111 -5.2689 -5.2684 -5.2684 -4.7365 -4.7365 -4.7348 -4.5783 -4.5778 -4.5777 -4.5649 -4.5459 -4.5151 -4.5148 -4.4718 -4.4713 -4.4435 -4.4435 -4.4432 -4.2741 -4.2737 -4.2524 -4.2285 -4.2272 -4.2272 -4.2246 -4.2243 -3.9880 -3.9875 -3.9875 -3.9385 -3.9385 -3.9374 -3.7672 -3.7660 -3.6419 -3.6397 -3.5264 -3.5264 -3.5262 -3.4507 -3.4496 -3.4496 -3.3802 -3.3796 -3.2911 -3.2911 -3.2910 -3.2636 -3.2635 -3.2628 -3.2417 -3.2414 -3.2414 -3.2398 -3.2397 -3.1697 -3.1697 -3.1694 -3.0338 -3.0337 -3.0337 -3.0199 -3.0199 -3.0199 -2.7034 -1.6606 -1.6606 -1.6598 -1.6182 -0.7611 -0.7571 -0.7571 -0.1993 -0.1993 -0.1964 0.0952 0.0956 0.0956 2.2217 2.4761 2.5678 2.5678 2.5697 3.3801 3.3813 3.3813 4.0285 4.3834 4.3834 4.3860 4.4614 5.6279 5.6311 5.6311 6.4901 7.0060 7.1778 -9.9548 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                        z3="5.51183"
                        zFract="0.24833173"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6470"
                        xFract="0.63688556"
                        y3="0.61394"
                        yFract="0.13688374"
                        z3="5.51183"
                        zFract="0.24833172"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93529"
                        xFract="0.63688575"
                        y3="2.8565"
                        yFract="0.63688374"
                        z3="5.67011"
                        zFract="0.24833186"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2267"
                        xFract="0.28734883"
                        y3="1.2888"
                        yFract="0.28735017"
                        z3="7.54324"
                        zFract="0.34708307"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51499"
                        xFract="0.28734902"
                        y3="3.53136"
                        yFract="0.78735017"
                        z3="7.70151"
                        zFract="0.34708274"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81297"
                        xFract="0.78734999"
                        y3="1.2888"
                        yFract="0.28735017"
                        z3="7.70151"
                        zFract="0.34708272"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10126"
                        xFract="0.78735018"
                        y3="3.53136"
                        yFract="0.78735017"
                        z3="7.85979"
                        zFract="0.34708286"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Cu16">
                  <atomArray count="16" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1016.7360000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
