<?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">2025-11-05T14:25:05.000</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="4.04783361"
                        zFract="0.20109462"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.73352376"
                        xFract="0.44444444"
                        y3="0.71851698"
                        yFract="0.11111111"
                        z3="4.04783361"
                        zFract="0.20109462"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="6.22253968"
                        xFract="0.77777778"
                        y3="0.71851698"
                        yFract="0.11111111"
                        z3="4.04783361"
                        zFract="0.20109462"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.48901588"
                        xFract="0.11111111"
                        y3="2.87406799"
                        yFract="0.44444445"
                        z3="4.04783361"
                        zFract="0.20109462"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.97803172"
                        xFract="0.44444444"
                        y3="2.87406799"
                        yFract="0.44444445"
                        z3="4.04783361"
                        zFract="0.20109462"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.46704764"
                        xFract="0.77777778"
                        y3="2.87406799"
                        yFract="0.44444445"
                        z3="4.04783361"
                        zFract="0.20109462"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="3.7335238"
                        xFract="0.11111111"
                        y3="5.02961894"
                        yFract="0.77777778"
                        z3="4.04783361"
                        zFract="0.20109462"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="6.22253964"
                        xFract="0.44444444"
                        y3="5.02961894"
                        yFract="0.77777778"
                        z3="4.04783361"
                        zFract="0.20109462"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="8.71155556"
                        xFract="0.77777778"
                        y3="5.02961894"
                        yFract="0.77777778"
                        z3="4.04783361"
                        zFract="0.20109462"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="7.4670476"
                        xFract="0.88888889"
                        y3="1.43703396"
                        yFract="0.22222222"
                        z3="6.06932205"
                        zFract="0.30152129"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="2.48901584"
                        xFract="0.22222222"
                        y3="1.43703396"
                        yFract="0.22222222"
                        z3="6.06932205"
                        zFract="0.30152129"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="4.97803176"
                        xFract="0.55555556"
                        y3="1.43703396"
                        yFract="0.22222222"
                        z3="6.06932205"
                        zFract="0.30152129"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="8.71155556"
                        xFract="0.88888889"
                        y3="3.59258497"
                        yFract="0.55555556"
                        z3="6.06932205"
                        zFract="0.30152129"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="3.7335238"
                        xFract="0.22222222"
                        y3="3.59258497"
                        yFract="0.55555556"
                        z3="6.06932205"
                        zFract="0.30152129"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="6.22253972"
                        xFract="0.55555556"
                        y3="3.59258497"
                        yFract="0.55555556"
                        z3="6.06932205"
                        zFract="0.30152129"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="9.95606348"
                        xFract="0.88888889"
                        y3="5.74813592"
                        yFract="0.88888889"
                        z3="6.06932205"
                        zFract="0.30152129"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="4.97803172"
                        xFract="0.22222222"
                        y3="5.74813592"
                        yFract="0.88888889"
                        z3="6.06932205"
                        zFract="0.30152129"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="7.46704764"
                        xFract="0.55555556"
                        y3="5.74813592"
                        yFract="0.88888889"
                        z3="6.06932205"
                        zFract="0.30152129"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.14489691"
                        zFract="0.40463495"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.48901584"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.14489691"
                        zFract="0.40463495"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="4.97803176"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.14489691"
                        zFract="0.40463495"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.71155552"
                        xFract="1.0000"
                        y3="2.15555095"
                        yFract="0.33333333"
                        z3="8.14489691"
                        zFract="0.40463495"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.73352376"
                        xFract="0.33333333"
                        y3="2.15555095"
                        yFract="0.33333333"
                        z3="8.14489691"
                        zFract="0.40463495"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.22253968"
                        xFract="0.66666667"
                        y3="2.15555095"
                        yFract="0.33333333"
                        z3="8.14489691"
                        zFract="0.40463495"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="9.95606348"
                        xFract="1.0000"
                        y3="4.31110195"
                        yFract="0.66666667"
                        z3="8.14489691"
                        zFract="0.40463495"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="4.97803172"
                        xFract="0.33333333"
                        y3="4.31110195"
                        yFract="0.66666667"
                        z3="8.14489691"
                        zFract="0.40463495"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.46704764"
                        xFract="0.66666667"
                        y3="4.31110195"
                        yFract="0.66666667"
                        z3="8.14489691"
                        zFract="0.40463495"/>
               </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">-5</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="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="45">-0.005 -0.005 -0.005 -0.005 -0.005 -0.004 -0.005 -0.005 -0.005 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.006 -0.006 -0.006 -0.006 -0.006 -0.006 -0.006 -0.006 -0.006 -0.005 -0.005 -0.005 -0.005 -0.005 -0.005 -0.005 -0.005 -0.005 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="45">-0.024 -0.024 -0.024 -0.024 -0.024 -0.024 -0.024 -0.024 -0.024 -0.027 -0.026 -0.026 -0.026 -0.026 -0.026 -0.026 -0.026 -0.026 -0.025 -0.024 -0.024 -0.024 -0.024 -0.024 -0.024 -0.024 -0.025 -0.020 -0.020 -0.020 -0.020 -0.020 -0.020 -0.020 -0.020 -0.020 -0.008 -0.008 -0.008 -0.008 -0.008 -0.008 -0.008 -0.008 -0.008</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="45">0.712 0.706 0.706 0.707 0.708 0.705 0.710 0.710 0.708 0.730 0.728 0.728 0.728 0.731 0.728 0.728 0.728 0.730 0.683 0.684 0.683 0.684 0.684 0.683 0.684 0.683 0.683 0.506 0.506 0.506 0.508 0.507 0.506 0.506 0.505 0.509 -0.001 -0.000 -0.000 -0.000 -0.001 -0.001 -0.000 -0.000 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="45">0.683 0.677 0.678 0.678 0.679 0.676 0.681 0.681 0.679 0.696 0.695 0.695 0.695 0.698 0.695 0.695 0.695 0.696 0.652 0.653 0.653 0.653 0.653 0.653 0.653 0.653 0.653 0.481 0.481 0.481 0.483 0.482 0.481 0.481 0.480 0.484 -0.010 -0.009 -0.009 -0.010 -0.010 -0.009 -0.009 -0.009 -0.010</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.208</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.929</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">23.633</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">22.496</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-224.29249200</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-224.29249200</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-224.29249200</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.2297</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2168601E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <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="7.46705"
                        xFract="0.88888952"
                        y3="1.43703"
                        yFract="0.22222161"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.48902"
                        xFract="0.22222308"
                        y3="1.43703"
                        yFract="0.22222161"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.97803"
                        xFract="0.55555563"
                        y3="1.43703"
                        yFract="0.22222161"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.71156"
                        xFract="0.88888987"
                        y3="3.59258"
                        yFract="0.55555479"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.73352"
                        xFract="0.2222221"
                        y3="3.59258"
                        yFract="0.55555479"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.22254"
                        xFract="0.55555598"
                        y3="3.59258"
                        yFract="0.55555479"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="9.95606"
                        xFract="0.88888811"
                        y3="5.74814"
                        yFract="0.88888952"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.97803"
                        xFract="0.22222167"
                        y3="5.74814"
                        yFract="0.88888952"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="7.46705"
                        xFract="0.55555556"
                        y3="5.74814"
                        yFract="0.88888952"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03227"
                        zFract="0.10096229"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.48902"
                        xFract="0.33333389"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03227"
                        zFract="0.10096229"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.97803"
                        xFract="0.66666643"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03227"
                        zFract="0.10096229"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="8.71156"
                        xFract="1.00000067"
                        y3="2.15555"
                        yFract="0.33333318"
                        z3="2.03227"
                        zFract="0.10096229"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.73352"
                        xFract="0.3333329"
                        y3="2.15555"
                        yFract="0.33333318"
                        z3="2.03227"
                        zFract="0.10096229"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="6.22254"
                        xFract="0.66666679"
                        y3="2.15555"
                        yFract="0.33333318"
                        z3="2.03227"
                        zFract="0.10096229"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="9.95606"
                        xFract="0.99999969"
                        y3="4.3111"
                        yFract="0.66666637"
                        z3="2.03227"
                        zFract="0.10096229"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="4.97803"
                        xFract="0.33333325"
                        y3="4.3111"
                        yFract="0.66666637"
                        z3="2.03227"
                        zFract="0.10096229"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.46705"
                        xFract="0.66666714"
                        y3="4.3111"
                        yFract="0.66666637"
                        z3="2.03227"
                        zFract="0.10096229"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="1.24451"
                        xFract="0.11111116"
                        y3="0.71852"
                        yFract="0.11111158"
                        z3="4.04783"
                        zFract="0.20109444"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.73352"
                        xFract="0.4444437"
                        y3="0.71852"
                        yFract="0.11111158"
                        z3="4.04783"
                        zFract="0.20109444"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="6.22254"
                        xFract="0.77777759"
                        y3="0.71852"
                        yFract="0.11111158"
                        z3="4.04783"
                        zFract="0.20109444"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.48902"
                        xFract="0.11111151"
                        y3="2.87407"
                        yFract="0.44444476"
                        z3="4.04783"
                        zFract="0.20109444"/>
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                        id="a23"
                        x3="4.97803"
                        xFract="0.44444405"
                        y3="2.87407"
                        yFract="0.44444476"
                        z3="4.04783"
                        zFract="0.20109444"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.46705"
                        xFract="0.77777794"
                        y3="2.87407"
                        yFract="0.44444476"
                        z3="4.04783"
                        zFract="0.20109444"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="3.73352"
                        xFract="0.11111052"
                        y3="5.02962"
                        yFract="0.77777794"
                        z3="4.04783"
                        zFract="0.20109444"/>
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                        id="a26"
                        x3="6.22254"
                        xFract="0.44444441"
                        y3="5.02962"
                        yFract="0.77777794"
                        z3="4.04783"
                        zFract="0.20109444"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="8.71156"
                        xFract="0.77777829"
                        y3="5.02962"
                        yFract="0.77777794"
                        z3="4.04783"
                        zFract="0.20109444"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="7.46705"
                        xFract="0.88888952"
                        y3="1.43703"
                        yFract="0.22222161"
                        z3="6.06932"
                        zFract="0.30152119"/>
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                        id="a29"
                        x3="2.48902"
                        xFract="0.22222308"
                        y3="1.43703"
                        yFract="0.22222161"
                        z3="6.06932"
                        zFract="0.30152119"/>
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                        id="a30"
                        x3="4.97803"
                        xFract="0.55555563"
                        y3="1.43703"
                        yFract="0.22222161"
                        z3="6.06932"
                        zFract="0.30152119"/>
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                        id="a31"
                        x3="8.71156"
                        xFract="0.88888987"
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                        yFract="0.55555479"
                        z3="6.06932"
                        zFract="0.30152119"/>
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                        id="a32"
                        x3="3.73352"
                        xFract="0.2222221"
                        y3="3.59258"
                        yFract="0.55555479"
                        z3="6.06932"
                        zFract="0.30152119"/>
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                        id="a33"
                        x3="6.22254"
                        xFract="0.55555598"
                        y3="3.59258"
                        yFract="0.55555479"
                        z3="6.06932"
                        zFract="0.30152119"/>
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                        id="a34"
                        x3="9.95606"
                        xFract="0.88888811"
                        y3="5.74814"
                        yFract="0.88888952"
                        z3="6.06932"
                        zFract="0.30152119"/>
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                        id="a35"
                        x3="4.97803"
                        xFract="0.22222167"
                        y3="5.74814"
                        yFract="0.88888952"
                        z3="6.06932"
                        zFract="0.30152119"/>
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                        id="a36"
                        x3="7.46705"
                        xFract="0.55555556"
                        y3="5.74814"
                        yFract="0.88888952"
                        z3="6.06932"
                        zFract="0.30152119"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.1449"
                        zFract="0.4046351"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.48902"
                        xFract="0.33333389"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.1449"
                        zFract="0.4046351"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="4.97803"
                        xFract="0.66666643"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.1449"
                        zFract="0.4046351"/>
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                        id="a40"
                        x3="8.71156"
                        xFract="1.00000067"
                        y3="2.15555"
                        yFract="0.33333318"
                        z3="8.1449"
                        zFract="0.4046351"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.73352"
                        xFract="0.3333329"
                        y3="2.15555"
                        yFract="0.33333318"
                        z3="8.1449"
                        zFract="0.4046351"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.22254"
                        xFract="0.66666679"
                        y3="2.15555"
                        yFract="0.33333318"
                        z3="8.1449"
                        zFract="0.4046351"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="9.95606"
                        xFract="0.99999969"
                        y3="4.3111"
                        yFract="0.66666637"
                        z3="8.1449"
                        zFract="0.4046351"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="4.97803"
                        xFract="0.33333325"
                        y3="4.3111"
                        yFract="0.66666637"
                        z3="8.1449"
                        zFract="0.4046351"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.46705"
                        xFract="0.66666714"
                        y3="4.3111"
                        yFract="0.66666637"
                        z3="8.1449"
                        zFract="0.4046351"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
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                  <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 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" 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 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" 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 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" 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 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" 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 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a39" 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 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>
