<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-12T04:23:12.000</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="1.2209811"
                        xFract="0.1352474"
                        y3="0.72030074"
                        yFract="0.13918645"
                        z3="6.21250337"
                        zFract="0.24976828"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71435185"
                        xFract="0.13960395"
                        y3="3.27459157"
                        yFract="0.63276178"
                        z3="6.33205544"
                        zFract="0.24722177"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20489442"
                        xFract="0.63519427"
                        y3="0.72049816"
                        yFract="0.1392246"
                        z3="6.39531867"
                        zFract="0.24977628"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.69848823"
                        xFract="0.63959867"
                        y3="3.27468016"
                        yFract="0.6327789"
                        z3="6.51460963"
                        zFract="0.2472187"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.56736761"
                        xFract="0.3010888"
                        y3="1.34105496"
                        yFract="0.25913715"
                        z3="8.82156745"
                        zFract="0.35211808"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.06785353"
                        xFract="0.28016072"
                        y3="4.17041511"
                        yFract="0.80586517"
                        z3="8.82247366"
                        zFract="0.34430735"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.55141726"
                        xFract="0.80104833"
                        y3="1.34135817"
                        yFract="0.25919574"
                        z3="9.00305868"
                        zFract="0.35207148"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.05211595"
                        xFract="0.78017314"
                        y3="4.17053921"
                        yFract="0.80588915"
                        z3="9.00482368"
                        zFract="0.34429557"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.98922019"
                        xFract="0.43555963"
                        y3="2.41908602"
                        yFract="0.46744919"
                        z3="10.06755635"
                        zFract="0.39791732"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.97285765"
                        xFract="0.93551448"
                        y3="2.41872035"
                        yFract="0.46737853"
                        z3="10.24976512"
                        zFract="0.39790204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Au16O2">
                  <atomArray count="16 2" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3183.4636000000014</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="1.22098109"
                        xFract="0.1352474"
                        y3="0.72030071"
                        yFract="0.13918644"
                        z3="6.21250344"
                        zFract="0.24976828"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71435182"
                        xFract="0.13960395"
                        y3="3.27459155"
                        yFract="0.63276178"
                        z3="6.33205531"
                        zFract="0.24722177"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20489444"
                        xFract="0.63519427"
                        y3="0.72049817"
                        yFract="0.1392246"
                        z3="6.39531863"
                        zFract="0.24977628"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.69848823"
                        xFract="0.63959867"
                        y3="3.27468018"
                        yFract="0.6327789"
                        z3="6.51460973"
                        zFract="0.2472187"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.56736765"
                        xFract="0.30108881"
                        y3="1.34105497"
                        yFract="0.25913715"
                        z3="8.82156743"
                        zFract="0.35211808"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.06785355"
                        xFract="0.28016072"
                        y3="4.1704151"
                        yFract="0.80586517"
                        z3="8.82247371"
                        zFract="0.34430735"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.55141726"
                        xFract="0.80104833"
                        y3="1.34135817"
                        yFract="0.25919574"
                        z3="9.00305876"
                        zFract="0.35207148"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.05211597"
                        xFract="0.78017314"
                        y3="4.17053923"
                        yFract="0.80588915"
                        z3="9.00482375"
                        zFract="0.34429557"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.98922015"
                        xFract="0.43555963"
                        y3="2.419086"
                        yFract="0.46744919"
                        z3="10.06755628"
                        zFract="0.39791732"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.97285762"
                        xFract="0.93551448"
                        y3="2.41872032"
                        yFract="0.46737852"
                        z3="10.24976514"
                        zFract="0.39790204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Au16O2">
                  <atomArray count="16 2" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3183.4636000000014</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: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">188.0000</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">0.20</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:libxc">
                  <scalar dataType="xsd:string">F</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 2</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>
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                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="54"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">0.000180 -0.016898 -0.025052 -0.003173 0.020827 0.023097 0.000173 -0.016896 -0.024974 -0.003207 0.020855 0.023103 0.007492 -0.099075 -0.048301 -0.000910 0.093102 0.055235 0.007580 -0.098908 -0.048408 -0.001299 0.093000 0.055343 -0.001885 0.001818 0.000700 0.000542 0.003391 -0.004447 -0.001714 0.002138 -0.000266 0.000571 0.003349 -0.004543 -0.000036 0.002171 0.000691 -0.005447 -0.000812 -0.001539 0.000166 0.000965 0.000161 -0.006376 -0.003154 0.000326 0.005742 -0.005567 0.001049 0.001599 -0.000307 -0.002174</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <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="1.22098"
                           xFract="0.13524729"
                           y3="0.7203"
                           yFract="0.13918631"
                           z3="6.2125"
                           zFract="0.24976815"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71435"
                           xFract="0.13960379"
                           y3="3.27459"
                           yFract="0.63276148"
                           z3="6.33206"
                           zFract="0.24722196"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20489"
                           xFract="0.63519335"
                           y3="0.7205"
                           yFract="0.13922495"
                           z3="6.39532"
                           zFract="0.24977634"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69849"
                           xFract="0.63959898"
                           y3="3.27468"
                           yFract="0.63277887"
                           z3="6.51461"
                           zFract="0.24721871"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56737"
                           xFract="0.30108968"
                           y3="1.34105"
                           yFract="0.25913619"
                           z3="8.82157"
                           zFract="0.35211819"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06785"
                           xFract="0.28015966"
                           y3="4.17042"
                           yFract="0.80586611"
                           z3="8.82247"
                           zFract="0.3443072"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55142"
                           xFract="0.80104861"
                           y3="1.34136"
                           yFract="0.25919609"
                           z3="9.00306"
                           zFract="0.35207152"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05212"
                           xFract="0.78017374"
                           y3="4.17054"
                           yFract="0.8058893"
                           z3="9.00482"
                           zFract="0.34429541"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98922"
                           xFract="0.43555922"
                           y3="2.41909"
                           yFract="0.46744996"
                           z3="10.06756"
                           zFract="0.39791746"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97286"
                           xFract="0.93551491"
                           y3="2.41872"
                           yFract="0.46737846"
                           z3="10.24977"
                           zFract="0.39790223"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
            </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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">0.002 -0.000 0.002 -0.000 0.001 -0.002 0.001 -0.002 0.001 0.003 0.001 0.003 -0.010 -0.007 -0.010 -0.007 0.006 0.006</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">0.001 0.001 0.001 0.001 -0.000 0.000 -0.000 0.000 0.001 0.001 0.001 0.001 -0.003 -0.003 -0.003 -0.003 0.310 0.310</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.001 0.002 0.001 0.002 0.002 0.002 0.002 0.002 0.000 -0.000 0.000 -0.000 0.176 0.035 0.176 0.035 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.004 0.003 0.004 0.003 0.003 -0.000 0.003 -0.000 0.002 0.004 0.002 0.004 0.163 0.025 0.163 0.025 0.316 0.315</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.014</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.617</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.435</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">1.038</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.09650745</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.08526939</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-32.09276143</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.8563</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="1.22098"
                        xFract="0.13524729"
                        y3="0.7203"
                        yFract="0.13918631"
                        z3="6.2125"
                        zFract="0.24976815"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71435"
                        xFract="0.13960379"
                        y3="3.27459"
                        yFract="0.63276148"
                        z3="6.33206"
                        zFract="0.24722196"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20489"
                        xFract="0.63519335"
                        y3="0.7205"
                        yFract="0.13922495"
                        z3="6.39532"
                        zFract="0.24977634"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.69849"
                        xFract="0.63959898"
                        y3="3.27468"
                        yFract="0.63277887"
                        z3="6.51461"
                        zFract="0.24721871"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.56737"
                        xFract="0.30108968"
                        y3="1.34105"
                        yFract="0.25913619"
                        z3="8.82157"
                        zFract="0.35211819"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.06785"
                        xFract="0.28015966"
                        y3="4.17042"
                        yFract="0.80586611"
                        z3="8.82247"
                        zFract="0.3443072"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.55142"
                        xFract="0.80104861"
                        y3="1.34136"
                        yFract="0.25919609"
                        z3="9.00306"
                        zFract="0.35207152"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.05212"
                        xFract="0.78017374"
                        y3="4.17054"
                        yFract="0.8058893"
                        z3="9.00482"
                        zFract="0.34429541"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.98922"
                        xFract="0.43555922"
                        y3="2.41909"
                        yFract="0.46744996"
                        z3="10.06756"
                        zFract="0.39791746"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.97286"
                        xFract="0.93551491"
                        y3="2.41872"
                        yFract="0.46737846"
                        z3="10.24977"
                        zFract="0.39790223"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Au16O2">
                  <atomArray count="16 2" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3183.4636000000014</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
