<?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">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Feb16 (build Aug 31 2021 10:05:11) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">IFC91_ompi</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-10-14T22:59:42.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.7825</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.7825</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.00381981"
                        xFract="0.00049082"
                        y3="0.00321931"
                        yFract="0.00041366"
                        z3="6.3582436"
                        zFract="0.31791218"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.29710927"
                        xFract="0.16667"
                        y3="1.29710927"
                        yFract="0.16667"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.29728718"
                        xFract="0.16669286"
                        y3="1.30878505"
                        yFract="0.16817026"
                        z3="4.5589658"
                        zFract="0.22794829"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.59414072"
                        xFract="0.33333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="2.59027819"
                        xFract="0.33283369"
                        y3="0.00433688"
                        yFract="0.00055726"
                        z3="6.3585764"
                        zFract="0.31792882"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="3.89125"
                        xFract="0.5000"
                        y3="1.29710927"
                        yFract="0.16667"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="3.89035914"
                        xFract="0.49988553"
                        y3="1.31468411"
                        yFract="0.16892825"
                        z3="4.5546074"
                        zFract="0.22773037"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.18835927"
                        xFract="0.66667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.18830394"
                        xFract="0.66666289"
                        y3="0.00606654"
                        yFract="0.00077951"
                        z3="6.3410054"
                        zFract="0.31705027"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.48539073"
                        xFract="0.83333"
                        y3="1.29710927"
                        yFract="0.16667"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.48655141"
                        xFract="0.83347914"
                        y3="1.31426657"
                        yFract="0.1688746"
                        z3="4.5544346"
                        zFract="0.22772173"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.59414072"
                        yFract="0.33333"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.01841775"
                        xFract="0.00236656"
                        y3="2.58974914"
                        yFract="0.33276571"
                        z3="6.3981682"
                        zFract="0.31990841"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.29710927"
                        xFract="0.16667"
                        y3="3.89125"
                        yFract="0.5000"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.29770619"
                        xFract="0.1667467"
                        y3="3.89287102"
                        yFract="0.50020829"
                        z3="4.5452794"
                        zFract="0.22726397"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.59414072"
                        xFract="0.33333"
                        y3="2.59414072"
                        yFract="0.33333"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.57649196"
                        xFract="0.33106225"
                        y3="2.59080001"
                        yFract="0.33290074"
                        z3="6.3987308"
                        zFract="0.31993654"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.89125"
                        xFract="0.5000"
                        y3="3.89125"
                        yFract="0.5000"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.89627189"
                        xFract="0.50064528"
                        y3="3.8941275"
                        yFract="0.50036974"
                        z3="4.539436"
                        zFract="0.2269718"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.18835927"
                        xFract="0.66667"
                        y3="2.59414072"
                        yFract="0.33333"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.1887526"
                        xFract="0.66672054"
                        y3="2.54529643"
                        yFract="0.32705383"
                        z3="6.4001062"
                        zFract="0.32000531"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.48539073"
                        xFract="0.83333"
                        y3="3.89125"
                        yFract="0.5000"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.48130592"
                        xFract="0.83280513"
                        y3="3.89392212"
                        yFract="0.50034335"
                        z3="4.5393304"
                        zFract="0.22696652"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.18835927"
                        yFract="0.66667"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="0.01951579"
                        xFract="0.00250765"
                        y3="5.20193958"
                        yFract="0.66841498"
                        z3="6.3902464"
                        zFract="0.31951232"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="1.29710927"
                        xFract="0.16667"
                        y3="6.48539073"
                        yFract="0.83333"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.29752159"
                        xFract="0.16672298"
                        y3="6.48030455"
                        yFract="0.83267646"
                        z3="4.5552634"
                        zFract="0.22776317"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.59414072"
                        xFract="0.33333"
                        y3="5.18835927"
                        yFract="0.66667"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.57701479"
                        xFract="0.33112943"
                        y3="5.20314159"
                        yFract="0.66856943"
                        z3="6.3904158"
                        zFract="0.31952079"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.89125"
                        xFract="0.5000"
                        y3="6.48539073"
                        yFract="0.83333"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.89100828"
                        xFract="0.49996894"
                        y3="6.47739732"
                        yFract="0.8323029"
                        z3="4.5515156"
                        zFract="0.22757578"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.18835927"
                        xFract="0.66667"
                        y3="5.18835927"
                        yFract="0.66667"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.18948392"
                        xFract="0.66681451"
                        y3="5.25162874"
                        yFract="0.67479971"
                        z3="6.3925126"
                        zFract="0.31962563"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.48539073"
                        xFract="0.83333"
                        y3="6.48539073"
                        yFract="0.83333"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.48639762"
                        xFract="0.83345938"
                        y3="6.47702189"
                        yFract="0.83225466"
                        z3="4.5515036"
                        zFract="0.22757518"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="3.9306328"
                        xFract="0.50506043"
                        y3="3.90719751"
                        yFract="0.50204915"
                        z3="8.038338"
                        zFract="0.4019169"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="6.44817785"
                        xFract="0.82854839"
                        y3="3.90602718"
                        yFract="0.50189877"
                        z3="8.0379342"
                        zFract="0.40189671"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="Cu38">
                  <atomArray count="38" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2414.748</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">418.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">RP</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">9</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE|Cu|22Jun2005</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">38</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">Cu</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Monkhorst-Pack</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 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">
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                          units="nonsi2:ev.angstrom-1">-0.019688 0.008319 -0.082707 0.000401 0.001324 -0.003541 -0.000159 0.023381 0.103421 -0.000180 0.004879 0.006220 0.020787 0.008693 -0.082624 -0.000018 0.000524 -0.004385 0.016798 0.042508 0.104129 0.002508 -0.003129 0.003125 0.000035 0.009353 -0.115873 0.000182 0.000194 0.002497 -0.016659 0.042507 0.104031 -0.002971 -0.002651 0.003390 -0.000694 -0.005530 -0.127374 -0.002983 -0.000361 0.000006 -0.000179 -0.000405 0.134971 -0.000616 -0.001629 0.006835 0.002024 -0.005409 -0.127493 0.003638 -0.000016 -0.000427 0.026081 -0.000031 0.115683 0.001282 -0.001750 -0.005579 0.000120 -0.030028 -0.132544 -0.000616 0.004006 0.002210 -0.025873 -0.000070 0.115562 -0.001649 -0.002276 -0.005517 -0.000881 0.010924 -0.128520 0.000202 -0.001262 0.011063 -0.000157 -0.023125 0.103611 -0.000244 -0.005147 0.009730 0.002584 0.011159 -0.128446 -0.001575 -0.002383 0.010791 0.016970 -0.042402 0.103968 -0.000531 -0.002555 0.003608 0.000315 0.037759 -0.133027 -0.000443 -0.007483 0.009698 -0.016802 -0.042399 0.103888 0.000056 -0.002198 0.003434 -0.003196 -0.012385 0.007458 0.002131 -0.010908 0.008727</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-113.84973653</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-113.85896883</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-113.85281396</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.2178</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.7825</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.7825</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.00382"
                        xFract="0.00049084"
                        y3="0.00322"
                        yFract="0.00041375"
                        z3="6.35824"
                        zFract="0.317912"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.29711"
                        xFract="0.16667009"
                        y3="1.29711"
                        yFract="0.16667009"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.29729"
                        xFract="0.16669322"
                        y3="1.30879"
                        yFract="0.1681709"
                        z3="4.55897"
                        zFract="0.2279485"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.59414"
                        xFract="0.33332991"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="2.59028"
                        xFract="0.33283392"
                        y3="0.00434"
                        yFract="0.00055766"
                        z3="6.35858"
                        zFract="0.317929"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="3.89125"
                        xFract="0.5000"
                        y3="1.29711"
                        yFract="0.16667009"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="3.89036"
                        xFract="0.49988564"
                        y3="1.31468"
                        yFract="0.16892772"
                        z3="4.55461"
                        zFract="0.2277305"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.18836"
                        xFract="0.66667009"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.1883"
                        xFract="0.66666238"
                        y3="0.00607"
                        yFract="0.00077996"
                        z3="6.34101"
                        zFract="0.3170505"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.48539"
                        xFract="0.83332991"
                        y3="1.29711"
                        yFract="0.16667009"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.48655"
                        xFract="0.83347896"
                        y3="1.31427"
                        yFract="0.16887504"
                        z3="4.55443"
                        zFract="0.2277215"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.59414"
                        yFract="0.33332991"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.01842"
                        xFract="0.00236685"
                        y3="2.58975"
                        yFract="0.33276582"
                        z3="6.39817"
                        zFract="0.3199085"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.29711"
                        xFract="0.16667009"
                        y3="3.89125"
                        yFract="0.5000"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.29771"
                        xFract="0.16674719"
                        y3="3.89287"
                        yFract="0.50020816"
                        z3="4.54528"
                        zFract="0.227264"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.59414"
                        xFract="0.33332991"
                        y3="2.59414"
                        yFract="0.33332991"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.57649"
                        xFract="0.331062"
                        y3="2.5908"
                        yFract="0.33290074"
                        z3="6.39873"
                        zFract="0.3199365"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.89125"
                        xFract="0.5000"
                        y3="3.89125"
                        yFract="0.5000"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.89627"
                        xFract="0.50064504"
                        y3="3.89413"
                        yFract="0.50037006"
                        z3="4.53944"
                        zFract="0.226972"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.18836"
                        xFract="0.66667009"
                        y3="2.59414"
                        yFract="0.33332991"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.18875"
                        xFract="0.66672021"
                        y3="2.5453"
                        yFract="0.32705429"
                        z3="6.40011"
                        zFract="0.3200055"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.48539"
                        xFract="0.83332991"
                        y3="3.89125"
                        yFract="0.5000"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.48131"
                        xFract="0.83280565"
                        y3="3.89392"
                        yFract="0.50034308"
                        z3="4.53933"
                        zFract="0.2269665"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.18836"
                        yFract="0.66667009"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="0.01952"
                        xFract="0.00250819"
                        y3="5.20194"
                        yFract="0.66841503"
                        z3="6.39025"
                        zFract="0.3195125"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="1.29711"
                        xFract="0.16667009"
                        y3="6.48539"
                        yFract="0.83332991"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.29752"
                        xFract="0.16672278"
                        y3="6.4803"
                        yFract="0.83267588"
                        z3="4.55526"
                        zFract="0.227763"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.59414"
                        xFract="0.33332991"
                        y3="5.18836"
                        yFract="0.66667009"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.57701"
                        xFract="0.33112881"
                        y3="5.20314"
                        yFract="0.66856923"
                        z3="6.39042"
                        zFract="0.319521"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.89125"
                        xFract="0.5000"
                        y3="6.48539"
                        yFract="0.83332991"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.89101"
                        xFract="0.49996916"
                        y3="6.4774"
                        yFract="0.83230324"
                        z3="4.55152"
                        zFract="0.227576"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.18836"
                        xFract="0.66667009"
                        y3="5.18836"
                        yFract="0.66667009"
                        z3="2.6934"
                        zFract="0.13467"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.18948"
                        xFract="0.66681401"
                        y3="5.25163"
                        yFract="0.67479987"
                        z3="6.39251"
                        zFract="0.3196255"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.48539"
                        xFract="0.83332991"
                        y3="6.48539"
                        yFract="0.83332991"
                        z3="0.8590"
                        zFract="0.04295"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.4864"
                        xFract="0.83345969"
                        y3="6.47702"
                        yFract="0.83225442"
                        z3="4.5515"
                        zFract="0.227575"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="3.93063"
                        xFract="0.50506007"
                        y3="3.9072"
                        yFract="0.50204947"
                        z3="8.03834"
                        zFract="0.401917"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="6.44818"
                        xFract="0.82854867"
                        y3="3.90603"
                        yFract="0.50189913"
                        z3="8.03793"
                        zFract="0.4018965"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="Cu38">
                  <atomArray count="38" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2414.748</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
