<?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">
         <array dataType="xsd:double" dictRef="cc:force" size="48">0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.004551 0.000000 0.003941 0.002276 -0.000000 -0.003941 0.002276 0.000000 0.000000 0.004551 -0.000000 -0.003941 -0.002276 0.000000 0.003941 -0.002276 -0.000000</array>
         <array dataType="xsd:double" dictRef="cc:force" size="99">0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000</array>
         <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">2023-02-19T20:32:29.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.514466398014142</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.514466398014142</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.98957295</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ti"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.49478647"
                        zFract="0.5000"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="2.7572332"
                        xFract="0.33333333"
                        y3="1.59188936"
                        yFract="0.66666667"
                        z3="2.24739324"
                        zFract="0.2500"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="2.7572332"
                        xFract="0.66666667"
                        y3="-1.59188936"
                        yFract="0.33333333"
                        z3="6.74217971"
                        zFract="0.7500"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="2.7572332"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.5000"
                        z3="4.49478647"
                        zFract="0.5000"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="1.3786166"
                        xFract="0.5000"
                        y3="-2.38783399"
                        yFract="0.0000"
                        z3="4.49478647"
                        zFract="0.5000"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="1.3786166"
                        xFract="0.0000"
                        y3="2.38783399"
                        yFract="0.5000"
                        z3="4.49478647"
                        zFract="0.5000"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="2.7572332"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="1.3786166"
                        xFract="0.5000"
                        y3="-2.38783399"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="1.3786166"
                        xFract="0.0000"
                        y3="2.38783399"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="2.7572332"
                        xFract="0.83348524"
                        y3="-3.18522957"
                        yFract="0.16651476"
                        z3="2.24739324"
                        zFract="0.2500"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="4.13710632"
                        xFract="0.83348524"
                        y3="-0.79521921"
                        yFract="0.66697048"
                        z3="2.24739324"
                        zFract="0.2500"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="1.37736007"
                        xFract="0.33302952"
                        y3="-0.79521921"
                        yFract="0.16651476"
                        z3="2.24739324"
                        zFract="0.2500"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="2.7572332"
                        xFract="0.16651476"
                        y3="3.18522957"
                        yFract="0.83348524"
                        z3="6.74217971"
                        zFract="0.7500"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="1.37736007"
                        xFract="0.16651476"
                        y3="0.79521921"
                        yFract="0.33302952"
                        z3="6.74217971"
                        zFract="0.7500"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="4.13710632"
                        xFract="0.66697048"
                        y3="0.79521921"
                        yFract="0.83348524"
                        z3="6.74217971"
                        zFract="0.7500"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Pd12Ti4">
                  <atomArray count="12 4" elementType="Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1468.5080000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">700</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">168.0000</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 Ti_sv 26Sep2005|PAW_PBE Pd 04Jan2005</array>
                  <array dictRef="cc:atomType" size="2">Ti Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">47.88106 .42</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">12.00 10.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">4 12</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.5528572671838115</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.5528572671838115</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">9.054398633718463</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ti"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.52719932"
                        zFract="0.5000"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="2.77642863"
                        xFract="0.33333333"
                        y3="1.60297182"
                        yFract="0.66666667"
                        z3="2.26359966"
                        zFract="0.2500"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="2.77642863"
                        xFract="0.66666667"
                        y3="-1.60297182"
                        yFract="0.33333333"
                        z3="6.79079898"
                        zFract="0.7500"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="2.77642863"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.5000"
                        z3="4.52719932"
                        zFract="0.5000"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="1.38821432"
                        xFract="0.5000"
                        y3="-2.40445773"
                        yFract="-0.0000"
                        z3="4.52719932"
                        zFract="0.5000"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="1.38821432"
                        xFract="-0.0000"
                        y3="2.40445773"
                        yFract="0.5000"
                        z3="4.52719932"
                        zFract="0.5000"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="2.77642863"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="1.38821432"
                        xFract="0.5000"
                        y3="-2.40445773"
                        yFract="-0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="1.38821432"
                        xFract="-0.0000"
                        y3="2.40445773"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="2.77642863"
                        xFract="0.83349461"
                        y3="-3.20749475"
                        yFract="0.16650539"
                        z3="2.26359966"
                        zFract="0.2500"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="4.16598625"
                        xFract="0.83349461"
                        y3="-0.80071035"
                        yFract="0.66698922"
                        z3="2.26359966"
                        zFract="0.2500"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="1.38687101"
                        xFract="0.33301078"
                        y3="-0.80071035"
                        yFract="0.16650539"
                        z3="2.26359966"
                        zFract="0.2500"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="2.77642863"
                        xFract="0.16650539"
                        y3="3.20749475"
                        yFract="0.83349461"
                        z3="6.79079898"
                        zFract="0.7500"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="1.38687101"
                        xFract="0.16650539"
                        y3="0.80071035"
                        yFract="0.33301078"
                        z3="6.79079898"
                        zFract="0.7500"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="4.16598625"
                        xFract="0.66698922"
                        y3="0.80071035"
                        yFract="0.83349461"
                        z3="6.79079898"
                        zFract="0.7500"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Pd12Ti4">
                  <atomArray count="12 4" elementType="Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1468.5080000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
