<?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">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-20T23:34:45.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.23856834"
                        xFract="0.13740113"
                        y3="0.72854008"
                        yFract="0.14077857"
                        z3="6.19638795"
                        zFract="0.24905384"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.72485534"
                        xFract="0.13747391"
                        y3="3.31500442"
                        yFract="0.64057091"
                        z3="6.37820848"
                        zFract="0.24902298"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.22258833"
                        xFract="0.63748225"
                        y3="0.72752846"
                        yFract="0.14058309"
                        z3="6.37757335"
                        zFract="0.24899672"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.70956533"
                        xFract="0.63737028"
                        y3="3.31711327"
                        yFract="0.64097841"
                        z3="6.56233961"
                        zFract="0.24907999"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.61421689"
                        xFract="0.29101187"
                        y3="1.52729671"
                        yFract="0.29512535"
                        z3="8.72350562"
                        zFract="0.3477242"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.08728089"
                        xFract="0.28811491"
                        y3="4.12159622"
                        yFract="0.79643171"
                        z3="8.90345095"
                        zFract="0.34763844"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.58499358"
                        xFract="0.78814245"
                        y3="1.53388546"
                        yFract="0.29639852"
                        z3="8.90077657"
                        zFract="0.34752924"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.08460941"
                        xFract="0.79098661"
                        y3="4.11475958"
                        yFract="0.79511064"
                        z3="9.09010116"
                        zFract="0.34777978"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.49762099"
                        xFract="0.61141403"
                        y3="3.21783721"
                        yFract="0.62179492"
                        z3="10.41020464"
                        zFract="0.40699075"/>
                  <atom elementType="O"
                        id="a18"
                        x3="2.52634369"
                        xFract="0.11577304"
                        y3="3.19490158"
                        yFract="0.61736298"
                        z3="10.2466302"
                        zFract="0.40777031"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.02663294"
                        xFract="0.11131414"
                        y3="0.63063785"
                        yFract="0.12186055"
                        z3="10.04417788"
                        zFract="0.40695952"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.02343114"
                        xFract="0.61568056"
                        y3="0.60734933"
                        yFract="0.11736042"
                        z3="10.24647876"
                        zFract="0.40776554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="Au16O4">
                  <atomArray count="16 4" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3215.4624000000017</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.23856834"
                        xFract="0.13740113"
                        y3="0.7285401"
                        yFract="0.14077857"
                        z3="6.19638802"
                        zFract="0.24905384"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.72485532"
                        xFract="0.13747391"
                        y3="3.31500442"
                        yFract="0.64057091"
                        z3="6.37820841"
                        zFract="0.24902298"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.22258829"
                        xFract="0.63748225"
                        y3="0.72752844"
                        yFract="0.14058309"
                        z3="6.37757327"
                        zFract="0.24899672"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.70956532"
                        xFract="0.63737028"
                        y3="3.31711329"
                        yFract="0.64097841"
                        z3="6.56233951"
                        zFract="0.24907999"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.61421689"
                        xFract="0.29101187"
                        y3="1.52729672"
                        yFract="0.29512535"
                        z3="8.72350564"
                        zFract="0.3477242"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.08728085"
                        xFract="0.28811491"
                        y3="4.1215962"
                        yFract="0.79643171"
                        z3="8.90345095"
                        zFract="0.34763844"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.58499359"
                        xFract="0.78814245"
                        y3="1.53388546"
                        yFract="0.29639852"
                        z3="8.9007767"
                        zFract="0.34752924"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.08460944"
                        xFract="0.79098661"
                        y3="4.11475959"
                        yFract="0.79511064"
                        z3="9.09010118"
                        zFract="0.34777978"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.49762098"
                        xFract="0.61141403"
                        y3="3.21783721"
                        yFract="0.62179492"
                        z3="10.41020471"
                        zFract="0.40699075"/>
                  <atom elementType="O"
                        id="a18"
                        x3="2.52634368"
                        xFract="0.11577304"
                        y3="3.19490158"
                        yFract="0.61736298"
                        z3="10.24663008"
                        zFract="0.4077703"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.02663293"
                        xFract="0.11131414"
                        y3="0.63063785"
                        yFract="0.12186055"
                        z3="10.04417795"
                        zFract="0.40695952"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.02343114"
                        xFract="0.61568056"
                        y3="0.60734932"
                        yFract="0.11736042"
                        z3="10.24647868"
                        zFract="0.40776554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="Au16O4">
                  <atomArray count="16 4" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3215.4624000000017</scalar>
               </property>
            </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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">200.8000</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">0.20</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">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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="2">PAW_PBE Au 06Sep2000|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Au O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">196.966 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 4</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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0.003237 -0.006833 -0.007077 0.004509 0.009553 0.006124 0.004282 0.004593 0.009202 -0.002005 -0.010833 -0.006457 0.003103 -0.007566 0.001826 -0.001403 0.008509 -0.014888 -0.008981 0.002374 -0.019098 -0.006798 0.004902 -0.008594 0.010797 -0.002367 0.002416 -0.076133 -0.002124 0.002544 -0.076519 -0.001654 0.002300 -0.076284 -0.001945 0.002169 -0.075758 0.002430 0.004996 0.073715 0.002522 0.005392 0.072906 0.001397 0.005657 0.073087 0.001468 0.005838 0.072622 0.000127 0.004363 0.003908 -0.000742 0.001001 -0.001395 -0.002459 0.002624 0.000082 -0.001936 0.001412 0.001369 -0.006101 -0.009143 0.003361 0.008358 0.005829 0.002342 0.002735 0.006406 -0.000885 -0.009751 -0.005586 0.002346 -0.002656 0.002151 0.002084 0.005138 -0.013844 -0.005870 0.002410 -0.019076 -0.005680 0.005147 -0.007449 0.010701 -0.001813 0.000916 -0.076742 -0.001596 0.001015 -0.077105 -0.001164 0.000807 -0.076797 -0.001422 0.000668 -0.076456 0.003034 0.003478 0.072907 0.002855 0.003965 0.072305 0.001809 0.003874 0.072373 0.002187 0.004626 0.072075 -0.000115 0.002627 0.002919 0.000906 -0.000971 0.002079 -0.001602 0.000762 0.000569 -0.002385 -0.001273 0.001734 -0.002102 -0.006919 0.004749 0.004415 0.001701 0.002635 -0.000893 0.002611 -0.001589 -0.003230 -0.001840 -0.000439 -0.008008 -0.000246 0.001303 0.003768 -0.005730 -0.001521 -0.003283 -0.001864 -0.000912 0.008642 -0.008206 0.005915 -0.001564 0.000762 -0.076865 -0.001348 0.000857 -0.077224 -0.000922 0.000656 -0.076909 -0.001177 0.000513 -0.076587 0.003290 0.003321 0.072734 0.003077 0.003822 0.072161 0.002043 0.003685 0.072213 0.002460 0.004510 0.071944 -0.000059 0.002398 0.002545 0.001296 -0.001118 0.002423 -0.001201 0.000600 0.000638 -0.002186 -0.001459 0.001667 -0.001124 -0.006268 0.004540 0.003962 0.001144 0.002313 -0.001076 0.002176 -0.001574 -0.002197 -0.001162 -0.000576 -0.007891 -0.000504 0.001727 0.004075 -0.006721 -0.001906 -0.005769 -0.002588 0.004134 0.006313 -0.004625 0.002600</matrix>
               </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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">0.006 0.006 0.006 0.006 0.002 0.002 0.002 0.002 0.004 0.004 0.004 0.004 -0.018 -0.018 -0.018 -0.018 0.010 0.010 0.010 0.010</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">0.004 0.004 0.004 0.004 0.003 0.003 0.003 0.003 0.002 0.002 0.002 0.002 -0.011 -0.011 -0.011 -0.011 0.747 0.748 0.749 0.746</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">0.008 0.008 0.008 0.008 0.009 0.009 0.009 0.009 0.010 0.010 0.010 0.010 0.301 0.302 0.305 0.301 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">0.018 0.018 0.018 0.018 0.014 0.014 0.014 0.014 0.016 0.016 0.017 0.016 0.272 0.273 0.276 0.272 0.757 0.758 0.759 0.756</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.017</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.985</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">1.317</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">4.320</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-45.13792565</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-45.09219935</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-45.12268355</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.7326</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5926908E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798"
                        xFract="0.3364193"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.46949"
                        zFract="0.05000608"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445"
                        xFract="0.33641921"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.9921"
                        xFract="0.83641981"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47857"
                        xFract="0.83641971"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.83474"
                        zFract="0.05000607"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34916"
                        xFract="0.48641916"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.02624"
                        zFract="0.15000606"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83563"
                        xFract="0.48641906"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.20886"
                        zFract="0.15000586"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327"
                        xFract="0.98641798"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.20886"
                        zFract="0.15000588"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974"
                        xFract="0.98641789"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.39149"
                        zFract="0.15000608"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.24032"
                        xFract="0.13861002"
                        y3="0.71903"
                        yFract="0.1389409"
                        z3="6.19549"
                        zFract="0.24902653"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.72667"
                        xFract="0.13854265"
                        y3="3.30706"
                        yFract="0.63903578"
                        z3="6.3778"
                        zFract="0.24901325"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.22477"
                        xFract="0.63860518"
                        y3="0.71966"
                        yFract="0.13906264"
                        z3="6.37868"
                        zFract="0.24904787"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.71077"
                        xFract="0.6385167"
                        y3="3.3073"
                        yFract="0.63908215"
                        z3="6.56119"
                        zFract="0.2490442"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.59731"
                        xFract="0.29021742"
                        y3="1.50612"
                        yFract="0.29103329"
                        z3="8.70964"
                        zFract="0.34723054"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.0829"
                        xFract="0.29020175"
                        y3="4.09229"
                        yFract="0.79076876"
                        z3="8.89428"
                        zFract="0.34731706"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.58522"
                        xFract="0.79083563"
                        y3="1.5063"
                        yFract="0.29106808"
                        z3="8.89511"
                        zFract="0.34733705"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.06994"
                        xFract="0.79055386"
                        y3="4.09372"
                        yFract="0.79104508"
                        z3="9.07511"
                        zFract="0.34723433"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.50299"
                        xFract="0.61508454"
                        y3="3.18905"
                        yFract="0.61623226"
                        z3="10.44307"
                        zFract="0.40836198"/>
                  <atom elementType="O"
                        id="a18"
                        x3="2.51604"
                        xFract="0.1149352"
                        y3="3.18567"
                        yFract="0.61557913"
                        z3="10.26414"
                        zFract="0.40852495"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.03016"
                        xFract="0.11506688"
                        y3="0.59779"
                        yFract="0.11551323"
                        z3="10.08155"
                        zFract="0.4085254"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.01807"
                        xFract="0.61485537"
                        y3="0.60659"
                        yFract="0.11721369"
                        z3="10.25743"
                        zFract="0.40822755"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="Au16O4">
                  <atomArray count="16 4" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3215.4624000000017</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
