<?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 Dec 16 2021 11:12:10) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-11-05T11:58:19.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.4670476</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.467047588856311</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.129</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="7.4670476"
                        xFract="0.88888889"
                        y3="1.43703396"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.48901584"
                        xFract="0.22222222"
                        y3="1.43703396"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.97803176"
                        xFract="0.55555556"
                        y3="1.43703396"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.71155556"
                        xFract="0.88888889"
                        y3="3.59258497"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.7335238"
                        xFract="0.22222222"
                        y3="3.59258497"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.22253972"
                        xFract="0.55555556"
                        y3="3.59258497"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="9.95606348"
                        xFract="0.88888889"
                        y3="5.74813592"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.97803172"
                        xFract="0.22222222"
                        y3="5.74813592"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="7.46704764"
                        xFract="0.55555556"
                        y3="5.74813592"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03227295"
                        zFract="0.10096244"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.48901584"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03227295"
                        zFract="0.10096244"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.97803176"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03227295"
                        zFract="0.10096244"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="8.71155552"
                        xFract="1.0000"
                        y3="2.15555095"
                        yFract="0.33333333"
                        z3="2.03227295"
                        zFract="0.10096244"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.73352376"
                        xFract="0.33333333"
                        y3="2.15555095"
                        yFract="0.33333333"
                        z3="2.03227295"
                        zFract="0.10096244"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="6.22253968"
                        xFract="0.66666667"
                        y3="2.15555095"
                        yFract="0.33333333"
                        z3="2.03227295"
                        zFract="0.10096244"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="9.95606348"
                        xFract="1.0000"
                        y3="4.31110195"
                        yFract="0.66666667"
                        z3="2.03227295"
                        zFract="0.10096244"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="4.97803172"
                        xFract="0.33333333"
                        y3="4.31110195"
                        yFract="0.66666667"
                        z3="2.03227295"
                        zFract="0.10096244"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.46704764"
                        xFract="0.66666667"
                        y3="4.31110195"
                        yFract="0.66666667"
                        z3="2.03227295"
                        zFract="0.10096244"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="1.24450792"
                        xFract="0.11111111"
                        y3="0.71851698"
                        yFract="0.11111111"
                        z3="4.06454591"
                        zFract="0.20192488"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.73352376"
                        xFract="0.44444444"
                        y3="0.71851698"
                        yFract="0.11111111"
                        z3="4.06454591"
                        zFract="0.20192488"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="6.22253968"
                        xFract="0.77777778"
                        y3="0.71851698"
                        yFract="0.11111111"
                        z3="4.06454591"
                        zFract="0.20192488"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.48901588"
                        xFract="0.11111111"
                        y3="2.87406799"
                        yFract="0.44444445"
                        z3="4.06454591"
                        zFract="0.20192488"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.97803172"
                        xFract="0.44444444"
                        y3="2.87406799"
                        yFract="0.44444445"
                        z3="4.06454591"
                        zFract="0.20192488"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.46704764"
                        xFract="0.77777778"
                        y3="2.87406799"
                        yFract="0.44444445"
                        z3="4.06454591"
                        zFract="0.20192488"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="3.7335238"
                        xFract="0.11111111"
                        y3="5.02961894"
                        yFract="0.77777778"
                        z3="4.06454591"
                        zFract="0.20192488"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="6.22253964"
                        xFract="0.44444444"
                        y3="5.02961894"
                        yFract="0.77777778"
                        z3="4.06454591"
                        zFract="0.20192488"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="8.71155556"
                        xFract="0.77777778"
                        y3="5.02961894"
                        yFract="0.77777778"
                        z3="4.06454591"
                        zFract="0.20192488"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="7.4670476"
                        xFract="0.88888889"
                        y3="1.43703396"
                        yFract="0.22222222"
                        z3="6.09681886"
                        zFract="0.30288732"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="2.48901584"
                        xFract="0.22222222"
                        y3="1.43703396"
                        yFract="0.22222222"
                        z3="6.09681886"
                        zFract="0.30288732"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="4.97803176"
                        xFract="0.55555556"
                        y3="1.43703396"
                        yFract="0.22222222"
                        z3="6.09681886"
                        zFract="0.30288732"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="8.71155556"
                        xFract="0.88888889"
                        y3="3.59258497"
                        yFract="0.55555556"
                        z3="6.09681886"
                        zFract="0.30288732"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="3.7335238"
                        xFract="0.22222222"
                        y3="3.59258497"
                        yFract="0.55555556"
                        z3="6.09681886"
                        zFract="0.30288732"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="6.22253972"
                        xFract="0.55555556"
                        y3="3.59258497"
                        yFract="0.55555556"
                        z3="6.09681886"
                        zFract="0.30288732"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="9.95606348"
                        xFract="0.88888889"
                        y3="5.74813592"
                        yFract="0.88888889"
                        z3="6.09681886"
                        zFract="0.30288732"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="4.97803172"
                        xFract="0.22222222"
                        y3="5.74813592"
                        yFract="0.88888889"
                        z3="6.09681886"
                        zFract="0.30288732"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="7.46704764"
                        xFract="0.55555556"
                        y3="5.74813592"
                        yFract="0.88888889"
                        z3="6.09681886"
                        zFract="0.30288732"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.12909182"
                        zFract="0.40384976"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.48901584"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.12909182"
                        zFract="0.40384976"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="4.97803176"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.12909182"
                        zFract="0.40384976"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.71155552"
                        xFract="1.0000"
                        y3="2.15555095"
                        yFract="0.33333333"
                        z3="8.12909182"
                        zFract="0.40384976"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.73352376"
                        xFract="0.33333333"
                        y3="2.15555095"
                        yFract="0.33333333"
                        z3="8.12909182"
                        zFract="0.40384976"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.22253968"
                        xFract="0.66666667"
                        y3="2.15555095"
                        yFract="0.33333333"
                        z3="8.12909182"
                        zFract="0.40384976"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="9.95606348"
                        xFract="1.0000"
                        y3="4.31110195"
                        yFract="0.66666667"
                        z3="8.12909182"
                        zFract="0.40384976"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="4.97803172"
                        xFract="0.33333333"
                        y3="4.31110195"
                        yFract="0.66666667"
                        z3="8.12909182"
                        zFract="0.40384976"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.46704764"
                        xFract="0.66666667"
                        y3="4.31110195"
                        yFract="0.66666667"
                        z3="8.12909182"
                        zFract="0.40384976"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="Cu9Ni36">
                  <atomArray count="9 36" elementType="Cu Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2684.8764</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">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">459.0000</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">0.03</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: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:vdwversion">
                  <scalar dataType="xsd:integer">2</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 Ni 02Aug2007|PAW_PBE Cu 22Jun2005</array>
                  <array dictRef="cc:atomType" size="2">Ni Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.69 63.55</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.00 11.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">36 9</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">4 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-224.32865855</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-224.30160568</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-224.31513211</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.2360</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7576753E-03</array>
                  </module>
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            <molecule id="final">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.467047588856311</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.129</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">60.0</scalar>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.22222222"
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                        xFract="0.0000"
                        y3="0.0000"
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                        x3="8.71155553"
                        xFract="1.0000"
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                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="Cu9Ni36">
                  <atomArray count="9 36" elementType="Cu Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2684.8764</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
