<?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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-29T01:08:54.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
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                        zFract="0.0000"/>
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:gga">
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:voskown">
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               </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">-482.80384232</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-482.73728879</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-482.77056555</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.3575</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1310403E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.554722706</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.24389"
                        zFract="0.0621945"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.51824"
                        xFract="0.33333325"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a15"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777"
                        yFract="0.2499998"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a17"
                        x3="3.51824"
                        xFract="0.33333325"
                        y3="2.48777"
                        yFract="0.2499998"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a18"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="2.48777"
                        yFract="0.2499998"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554"
                        yFract="0.4999996"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a20"
                        x3="3.51824"
                        xFract="0.33333325"
                        y3="4.97554"
                        yFract="0.4999996"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a21"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="4.97554"
                        yFract="0.4999996"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.46332"
                        yFract="0.7500004"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a23"
                        x3="3.51824"
                        xFract="0.33333325"
                        y3="7.46332"
                        yFract="0.7500004"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a24"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="7.46332"
                        yFract="0.7500004"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a25"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a26"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a32"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a33"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a34"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a35"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a36"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a37"
                        x3="0.00014"
                        xFract="0.00001326"
                        y3="0.00403"
                        yFract="0.00040498"
                        z3="3.72854"
                        zFract="0.186427"/>
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                        id="a38"
                        x3="3.51333"
                        xFract="0.33286805"
                        y3="9.94793"
                        yFract="0.99968265"
                        z3="3.71855"
                        zFract="0.1859275"/>
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                        id="a39"
                        x3="7.04042"
                        xFract="0.66703979"
                        y3="-0.00207"
                        yFract="-0.00020802"
                        z3="3.71796"
                        zFract="0.185898"/>
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                        id="a40"
                        x3="-0.00208"
                        xFract="-0.00019707"
                        y3="2.48567"
                        yFract="0.24978877"
                        z3="3.72635"
                        zFract="0.1863175"/>
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                        id="a41"
                        x3="3.50714"
                        xFract="0.33228159"
                        y3="2.48412"
                        yFract="0.249633"
                        z3="3.74473"
                        zFract="0.1872365"/>
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                        id="a42"
                        x3="7.04591"
                        xFract="0.66755993"
                        y3="2.48178"
                        yFract="0.24939785"
                        z3="3.7525"
                        zFract="0.187625"/>
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                        id="a43"
                        x3="-0.00117"
                        xFract="-0.00011085"
                        y3="4.97576"
                        yFract="0.50002171"
                        z3="3.72663"
                        zFract="0.1863315"/>
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                        id="a44"
                        x3="3.50507"
                        xFract="0.33208547"
                        y3="4.97826"
                        yFract="0.50027294"
                        z3="3.72036"
                        zFract="0.186018"/>
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                        id="a45"
                        x3="7.05021"
                        xFract="0.66796734"
                        y3="4.97642"
                        yFract="0.50008803"
                        z3="3.72178"
                        zFract="0.186089"/>
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                        id="a46"
                        x3="0.00088"
                        xFract="0.00008337"
                        y3="7.47097"
                        yFract="0.75076916"
                        z3="3.72184"
                        zFract="0.186092"/>
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                        id="a47"
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                        y3="7.46711"
                        yFract="0.75038126"
                        z3="3.73494"
                        zFract="0.186747"/>
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                        id="a48"
                        x3="7.04718"
                        xFract="0.66768026"
                        y3="7.46664"
                        yFract="0.75033403"
                        z3="3.73404"
                        zFract="0.186702"/>
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                        id="a49"
                        x3="1.77701"
                        xFract="0.1683616"
                        y3="1.24877"
                        yFract="0.1254908"
                        z3="4.99908"
                        zFract="0.249954"/>
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                        id="a50"
                        x3="5.27316"
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                        yFract="0.12369301"
                        z3="4.95965"
                        zFract="0.2479825"/>
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                        id="a51"
                        x3="8.77379"
                        xFract="0.83126675"
                        y3="1.25449"
                        yFract="0.12606561"
                        z3="5.00654"
                        zFract="0.250327"/>
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                        id="a52"
                        x3="1.78256"
                        xFract="0.16888743"
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                        yFract="0.37454899"
                        z3="4.98369"
                        zFract="0.2491845"/>
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                        id="a53"
                        x3="5.27797"
                        xFract="0.50005767"
                        y3="3.7272"
                        yFract="0.37455201"
                        z3="4.88106"
                        zFract="0.244053"/>
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                        id="a54"
                        x3="8.76407"
                        xFract="0.83034583"
                        y3="3.72658"
                        yFract="0.3744897"
                        z3="4.99158"
                        zFract="0.249579"/>
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                        id="a55"
                        x3="1.76791"
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                        y3="6.21707"
                        yFract="0.62476284"
                        z3="4.97969"
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                        id="a56"
                        x3="5.27418"
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                        y3="6.23558"
                        yFract="0.62662294"
                        z3="4.90319"
                        zFract="0.2451595"/>
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                        x3="8.79218"
                        xFract="0.83300909"
                        y3="6.21856"
                        yFract="0.62491257"
                        z3="4.97841"
                        zFract="0.2489205"/>
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                        id="a58"
                        x3="1.77079"
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                        yFract="0.87441896"
                        z3="4.99587"
                        zFract="0.2497935"/>
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                        id="a59"
                        x3="5.27371"
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                        yFract="0.87394564"
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                        id="a60"
                        x3="8.79077"
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                        y3="8.70903"
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                        yFract="0.00050949"
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                        id="a62"
                        x3="3.52369"
                        xFract="0.3338496"
                        y3="9.92867"
                        yFract="0.99774718"
                        z3="6.09037"
                        zFract="0.3045185"/>
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                        id="a63"
                        x3="7.02879"
                        xFract="0.66593791"
                        y3="-0.01507"
                        yFract="-0.00151441"
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                        zFract="0.3043705"/>
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                        id="a64"
                        x3="0.00081"
                        xFract="0.00007674"
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                        yFract="0.25042789"
                        z3="6.08539"
                        zFract="0.3042695"/>
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      </module>
   </module>
</module>
