<?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">2022-09-29T01:08:53.000</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:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:voskown">
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0.011262 -0.004953 0.010458 0.007450 0.002153 0.001988 -0.017049 0.009765 0.014749 0.005084 -0.001612 -0.014514 0.007702 0.000573 -0.006041 0.000860 0.004426 0.006571 -0.005318 -0.000565 -0.010055 -0.001556 -0.008912 0.016302 0.004182 -0.000196</matrix>
               </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">-470.98004147</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-470.91728297</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-470.94866222</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.3947</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7658851E-04</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"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        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"/>
                  <atom elementType="Ni"
                        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"/>
                  <atom elementType="Ni"
                        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"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.24389"
                        zFract="0.0621945"/>
                  <atom elementType="Ni"
                        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"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="7.46332"
                        yFract="0.7500004"
                        z3="1.24389"
                        zFract="0.0621945"/>
                  <atom elementType="Ni"
                        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"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        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"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-0.00315"
                        xFract="-0.00029844"
                        y3="0.00237"
                        yFract="0.00023816"
                        z3="3.72671"
                        zFract="0.1863355"/>
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                        id="a38"
                        x3="3.51414"
                        xFract="0.3329448"
                        y3="-0.00169"
                        yFract="-0.00016983"
                        z3="3.71721"
                        zFract="0.1858605"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="7.04697"
                        xFract="0.66766036"
                        y3="9.9459"
                        yFract="0.99947865"
                        z3="3.71719"
                        zFract="0.1858595"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="10.55369"
                        xFract="0.99990216"
                        y3="2.47962"
                        yFract="0.24918079"
                        z3="3.72625"
                        zFract="0.1863125"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="3.50837"
                        xFract="0.33239812"
                        y3="2.48097"
                        yFract="0.24931646"
                        z3="3.75797"
                        zFract="0.1878985"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="7.04975"
                        xFract="0.66792375"
                        y3="2.48375"
                        yFract="0.24959582"
                        z3="3.73201"
                        zFract="0.1866005"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="10.55313"
                        xFract="0.9998491"
                        y3="4.96876"
                        yFract="0.49931827"
                        z3="3.72264"
                        zFract="0.186132"/>
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                        id="a44"
                        x3="3.49921"
                        xFract="0.33153026"
                        y3="4.97364"
                        yFract="0.49980866"
                        z3="3.73649"
                        zFract="0.1868245"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="7.05372"
                        xFract="0.66829989"
                        y3="4.97652"
                        yFract="0.50009808"
                        z3="3.73071"
                        zFract="0.1865355"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="-0.00043"
                        xFract="-0.00004074"
                        y3="7.46759"
                        yFract="0.7504295"
                        z3="3.72626"
                        zFract="0.186313"/>
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                        id="a47"
                        x3="3.50258"
                        xFract="0.33184955"
                        y3="7.46623"
                        yFract="0.75029283"
                        z3="3.7405"
                        zFract="0.187025"/>
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                        id="a48"
                        x3="7.05323"
                        xFract="0.66825346"
                        y3="7.46295"
                        yFract="0.74996322"
                        z3="3.73774"
                        zFract="0.186887"/>
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                        id="a49"
                        x3="1.77526"
                        xFract="0.1681958"
                        y3="1.24403"
                        yFract="0.12501447"
                        z3="5.00492"
                        zFract="0.250246"/>
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                        id="a50"
                        x3="5.2924"
                        xFract="0.50142483"
                        y3="1.22628"
                        yFract="0.12323075"
                        z3="4.94503"
                        zFract="0.2472515"/>
                  <atom elementType="Ni"
                        id="a51"
                        x3="8.77285"
                        xFract="0.83117769"
                        y3="1.25214"
                        yFract="0.12582946"
                        z3="5.00428"
                        zFract="0.250214"/>
                  <atom elementType="Ni"
                        id="a52"
                        x3="1.77628"
                        xFract="0.16829244"
                        y3="3.71498"
                        yFract="0.373324"
                        z3="4.99192"
                        zFract="0.249596"/>
                  <atom elementType="Ni"
                        id="a53"
                        x3="5.2806"
                        xFract="0.50030684"
                        y3="3.73367"
                        yFract="0.37520219"
                        z3="4.88163"
                        zFract="0.2440815"/>
                  <atom elementType="Ni"
                        id="a54"
                        x3="8.77576"
                        xFract="0.83145339"
                        y3="3.72627"
                        yFract="0.37445855"
                        z3="4.99159"
                        zFract="0.2495795"/>
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                        id="a55"
                        x3="1.76657"
                        xFract="0.16737247"
                        y3="6.21774"
                        yFract="0.62483017"
                        z3="4.98309"
                        zFract="0.2491545"/>
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                        id="a56"
                        x3="5.27052"
                        xFract="0.49935182"
                        y3="6.22682"
                        yFract="0.62574263"
                        z3="4.89195"
                        zFract="0.2445975"/>
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                        id="a57"
                        x3="8.78372"
                        xFract="0.83220756"
                        y3="6.21732"
                        yFract="0.62478796"
                        z3="4.9853"
                        zFract="0.249265"/>
                  <atom elementType="Ni"
                        id="a58"
                        x3="1.76844"
                        xFract="0.16754964"
                        y3="8.70385"
                        yFract="0.87466315"
                        z3="4.99507"
                        zFract="0.2497535"/>
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                        id="a59"
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                        xFract="0.50123534"
                        y3="8.69734"
                        yFract="0.87400895"
                        z3="4.96066"
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                        id="a60"
                        x3="8.78405"
                        xFract="0.83223882"
                        y3="8.70156"
                        yFract="0.87443303"
                        z3="4.99722"
                        zFract="0.249861"/>
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                        id="a61"
                        x3="-0.00335"
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                        y3="0.00008"
                        yFract="0.00000804"
                        z3="6.10229"
                        zFract="0.3051145"/>
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                        id="a62"
                        x3="3.53422"
                        xFract="0.33484726"
                        y3="-0.01746"
                        yFract="-0.00175458"
                        z3="6.08268"
                        zFract="0.304134"/>
                  <atom elementType="Ni"
                        id="a63"
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      </module>
   </module>
</module>
