<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-12T23:55:36.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.438999413840872</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.093799591</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>
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                  <bond atomRefs2="a63 a94" order="S"/>
                  <bond atomRefs2="a63 a100" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a92" order="S"/>
                  <bond atomRefs2="a63 a89" order="S"/>
                  <bond atomRefs2="a63 a86" order="S"/>
                  <bond atomRefs2="a64 a99" order="S"/>
                  <bond atomRefs2="a64 a94" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a64 a75" order="S"/>
                  <bond atomRefs2="a64 a74" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a86" order="S"/>
                  <bond atomRefs2="a65 a86" order="S"/>
                  <bond atomRefs2="a65 a106" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a66 a72" order="S"/>
                  <bond atomRefs2="a66 a77" order="S"/>
                  <bond atomRefs2="a66 a91" order="S"/>
                  <bond atomRefs2="a66 a71" order="S"/>
                  <bond atomRefs2="a66 a76" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a67 a92" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a73" order="S"/>
                  <bond atomRefs2="a67 a97" order="S"/>
                  <bond atomRefs2="a68 a73" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a97" order="S"/>
                  <bond atomRefs2="a68 a74" order="S"/>
                  <bond atomRefs2="a68 a100" order="S"/>
                  <bond atomRefs2="a68 a92" order="S"/>
                  <bond atomRefs2="a69 a109" order="S"/>
                  <bond atomRefs2="a69 a74" order="S"/>
                  <bond atomRefs2="a69 a97" order="S"/>
                  <bond atomRefs2="a69 a99" order="S"/>
                  <bond atomRefs2="a69 a94" order="S"/>
                  <bond atomRefs2="a69 a100" order="S"/>
                  <bond atomRefs2="a70 a99" order="S"/>
                  <bond atomRefs2="a70 a75" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a76" order="S"/>
                  <bond atomRefs2="a71 a83" order="S"/>
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                  <bond atomRefs2="a72 a83" order="S"/>
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                  <bond atomRefs2="a74 a75" order="S"/>
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                  <bond atomRefs2="a77 a83" order="S"/>
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                  <bond atomRefs2="a82 a102" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
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                  <bond atomRefs2="a84 a90" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a107" order="S"/>
                  <bond atomRefs2="a84 a105" order="S"/>
                  <bond atomRefs2="a84 a88" order="S"/>
                  <bond atomRefs2="a84 a106" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a85 a107" order="S"/>
                  <bond atomRefs2="a85 a105" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a86 a94" order="S"/>
                  <bond atomRefs2="a87 a104" order="S"/>
                  <bond atomRefs2="a87 a92" order="S"/>
                  <bond atomRefs2="a87 a100" order="S"/>
                  <bond atomRefs2="a87 a108" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 a96" order="S"/>
                  <bond atomRefs2="a88 a106" order="S"/>
                  <bond atomRefs2="a88 a93" order="S"/>
                  <bond atomRefs2="a88 a108" order="S"/>
                  <bond atomRefs2="a89 a92" order="S"/>
                  <bond atomRefs2="a90 a106" order="S"/>
                  <bond atomRefs2="a92 a100" order="S"/>
                  <bond atomRefs2="a93 a102" order="S"/>
                  <bond atomRefs2="a93 a108" order="S"/>
                  <bond atomRefs2="a94 a109" order="S"/>
                  <bond atomRefs2="a94 a99" order="S"/>
                  <bond atomRefs2="a94 a100" order="S"/>
                  <bond atomRefs2="a94 a108" order="S"/>
                  <bond atomRefs2="a95 a109" order="S"/>
                  <bond atomRefs2="a95 a99" order="S"/>
                  <bond atomRefs2="a95 a107" order="S"/>
                  <bond atomRefs2="a96 a108" order="S"/>
                  <bond atomRefs2="a96 a102" order="S"/>
                  <bond atomRefs2="a96 a104" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a97 a103" order="S"/>
                  <bond atomRefs2="a97 a100" order="S"/>
                  <bond atomRefs2="a98 a103" order="S"/>
                  <bond atomRefs2="a99 a109" order="S"/>
                  <bond atomRefs2="a100 a108" order="S"/>
               </bondArray>
               <formula concise="Ce9Ni100">
                  <atomArray count="9 100" elementType="Ce Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7130.384000000008</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">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">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">1108.0000</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</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>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="2">-1 3</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="2">0.0 5.5</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="2">0.0 1.0</array>
               </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 Ni 02Aug2007|PAW_PBE Ce 23Dec2003</array>
                  <array dictRef="cc:atomType" size="2">Ni Ce</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.69140 .12</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.00 12.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">100 9</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a77 a98" order="S"/>
                  <bond atomRefs2="a77 a83" order="S"/>
                  <bond atomRefs2="a77 a91" order="S"/>
                  <bond atomRefs2="a77 a103" order="S"/>
                  <bond atomRefs2="a77 a97" order="S"/>
                  <bond atomRefs2="a78 a93" order="S"/>
                  <bond atomRefs2="a78 a106" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a78 a105" order="S"/>
                  <bond atomRefs2="a78 a88" order="S"/>
                  <bond atomRefs2="a79 a101" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a79 a105" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a80 a102" order="S"/>
                  <bond atomRefs2="a81 a90" order="S"/>
                  <bond atomRefs2="a81 a101" order="S"/>
                  <bond atomRefs2="a81 a106" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a105" order="S"/>
                  <bond atomRefs2="a81 a85" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a96" order="S"/>
                  <bond atomRefs2="a82 a93" order="S"/>
                  <bond atomRefs2="a82 a102" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a83 a98" order="S"/>
                  <bond atomRefs2="a84 a90" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a107" order="S"/>
                  <bond atomRefs2="a84 a105" order="S"/>
                  <bond atomRefs2="a84 a88" order="S"/>
                  <bond atomRefs2="a84 a106" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a85 a107" order="S"/>
                  <bond atomRefs2="a85 a105" order="S"/>
                  <bond atomRefs2="a85 a101" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a86 a94" order="S"/>
                  <bond atomRefs2="a87 a104" order="S"/>
                  <bond atomRefs2="a87 a92" order="S"/>
                  <bond atomRefs2="a87 a100" order="S"/>
                  <bond atomRefs2="a87 a108" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 a96" order="S"/>
                  <bond atomRefs2="a88 a106" order="S"/>
                  <bond atomRefs2="a88 a93" order="S"/>
                  <bond atomRefs2="a88 a108" order="S"/>
                  <bond atomRefs2="a89 a92" order="S"/>
                  <bond atomRefs2="a90 a106" order="S"/>
                  <bond atomRefs2="a92 a100" order="S"/>
                  <bond atomRefs2="a93 a102" order="S"/>
                  <bond atomRefs2="a93 a108" order="S"/>
                  <bond atomRefs2="a94 a109" order="S"/>
                  <bond atomRefs2="a94 a99" order="S"/>
                  <bond atomRefs2="a94 a100" order="S"/>
                  <bond atomRefs2="a94 a108" order="S"/>
                  <bond atomRefs2="a95 a109" order="S"/>
                  <bond atomRefs2="a95 a99" order="S"/>
                  <bond atomRefs2="a95 a107" order="S"/>
                  <bond atomRefs2="a96 a108" order="S"/>
                  <bond atomRefs2="a96 a102" order="S"/>
                  <bond atomRefs2="a96 a104" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a97 a103" order="S"/>
                  <bond atomRefs2="a97 a100" order="S"/>
                  <bond atomRefs2="a98 a103" order="S"/>
                  <bond atomRefs2="a99 a109" order="S"/>
                  <bond atomRefs2="a100 a108" order="S"/>
               </bondArray>
               <formula concise="Ce9Ni100">
                  <atomArray count="9 100" elementType="Ce Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7130.384000000008</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
