<?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">24Jun15 (build Jul 03 2015 11:45:30) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">IFC91_ompi</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-11-18T10:40:03.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.453008535</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.453008534689381</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.792785258</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="5.75446851"
                        xFract="0.25747618"
                        y3="4.85942723"
                        yFract="0.48993094"
                        z3="16.86607562"
                        zFract="0.94791655"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="7.07691951"
                        xFract="0.48866801"
                        y3="2.56378269"
                        yFract="0.25848241"
                        z3="16.86466465"
                        zFract="0.94783725"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.82524856"
                        xFract="0.18455672"
                        y3="6.42853925"
                        yFract="0.64812994"
                        z3="14.79216084"
                        zFract="0.83135724"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="8.47494766"
                        xFract="0.64731888"
                        y3="1.8380506"
                        yFract="0.18531358"
                        z3="14.7920927"
                        zFract="0.83135341"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="5.81650625"
                        xFract="0.42211076"
                        y3="1.70099186"
                        yFract="0.17149522"
                        z3="14.8110655"
                        zFract="0.83241973"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="7.30427696"
                        xFract="0.42487775"
                        y3="4.22299702"
                        yFract="0.42576559"
                        z3="14.81648056"
                        zFract="0.83272407"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="4.37893607"
                        xFract="0.17095107"
                        y3="4.19335044"
                        yFract="0.4227766"
                        z3="14.81193646"
                        zFract="0.83246868"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="3.20510451"
                        xFract="0.18635328"
                        y3="1.85467793"
                        yFract="0.18698996"
                        z3="14.51663174"
                        zFract="0.8158718"/>
                  <atom elementType="Ce"
                        id="a9"
                        x3="5.71642379"
                        xFract="0.33267589"
                        y3="3.30178071"
                        yFract="0.3328879"
                        z3="12.1173782"
                        zFract="0.68102762"/>
                  <atom elementType="Ce"
                        id="a10"
                        x3="3.81766947"
                        xFract="0.22222222"
                        y3="2.2041325"
                        yFract="0.22222222"
                        z3="8.89639263"
                        zFract="0.5000"/>
                  <atom elementType="Ce"
                        id="a11"
                        x3="0.00760617"
                        xFract="0.00033576"
                        y3="0.00651374"
                        yFract="0.00065672"
                        z3="12.22519536"
                        zFract="0.68708722"/>
                  <atom elementType="Ce"
                        id="a12"
                        x3="3.81766947"
                        xFract="0.11111111"
                        y3="4.408265"
                        yFract="0.44444444"
                        z3="5.77927849"
                        zFract="0.32481022"/>
                  <atom elementType="Ce"
                        id="a13"
                        x3="5.72650427"
                        xFract="0.22222222"
                        y3="5.51033134"
                        yFract="0.55555556"
                        z3="8.89639263"
                        zFract="0.5000"/>
                  <atom elementType="Ce"
                        id="a14"
                        x3="13.31909125"
                        xFract="0.99607261"
                        y3="3.31005847"
                        yFract="0.33372247"
                        z3="12.09091196"
                        zFract="0.67954015"/>
                  <atom elementType="Ce"
                        id="a15"
                        x3="5.72650427"
                        xFract="0.11111111"
                        y3="7.71446384"
                        yFract="0.77777778"
                        z3="5.77927849"
                        zFract="0.32481022"/>
                  <atom elementType="Ce"
                        id="a16"
                        x3="7.635339"
                        xFract="0.22222222"
                        y3="8.81653009"
                        yFract="0.88888889"
                        z3="8.89639263"
                        zFract="0.5000"/>
                  <atom elementType="Ce"
                        id="a17"
                        x3="15.24101689"
                        xFract="0.99557141"
                        y3="6.64887373"
                        yFract="0.67034422"
                        z3="12.09346025"
                        zFract="0.67968337"/>
                  <atom elementType="Ce"
                        id="a18"
                        x3="5.72650421"
                        xFract="0.44444444"
                        y3="1.10206625"
                        yFract="0.11111111"
                        z3="5.77927849"
                        zFract="0.32481022"/>
                  <atom elementType="Ce"
                        id="a19"
                        x3="7.63533906"
                        xFract="0.55555556"
                        y3="2.2041325"
                        yFract="0.22222222"
                        z3="8.89639263"
                        zFract="0.5000"/>
                  <atom elementType="Ce"
                        id="a20"
                        x3="9.52502643"
                        xFract="0.33355654"
                        y3="9.88100436"
                        yFract="0.99620995"
                        z3="12.09130091"
                        zFract="0.67956201"/>
                  <atom elementType="Ce"
                        id="a21"
                        x3="7.63533895"
                        xFract="0.44444444"
                        y3="4.408265"
                        yFract="0.44444444"
                        z3="5.77927849"
                        zFract="0.32481022"/>
                  <atom elementType="Ce"
                        id="a22"
                        x3="9.54417386"
                        xFract="0.55555556"
                        y3="5.51033134"
                        yFract="0.55555556"
                        z3="8.89639263"
                        zFract="0.5000"/>
                  <atom elementType="Ce"
                        id="a23"
                        x3="1.90883474"
                        xFract="0.11111111"
                        y3="1.10206625"
                        yFract="0.11111111"
                        z3="5.77927849"
                        zFract="0.32481022"/>
                  <atom elementType="Ce"
                        id="a24"
                        x3="9.54417374"
                        xFract="0.44444444"
                        y3="7.71446384"
                        yFract="0.77777778"
                        z3="5.77927849"
                        zFract="0.32481022"/>
                  <atom elementType="Ce"
                        id="a25"
                        x3="11.45300859"
                        xFract="0.55555556"
                        y3="8.81653009"
                        yFract="0.88888889"
                        z3="8.89639263"
                        zFract="0.5000"/>
                  <atom elementType="Ce"
                        id="a26"
                        x3="7.67551936"
                        xFract="0.33472748"
                        y3="6.654336"
                        yFract="0.67089493"
                        z3="12.07619199"
                        zFract="0.67871285"/>
                  <atom elementType="Ce"
                        id="a27"
                        x3="9.5441738"
                        xFract="0.77777778"
                        y3="1.10206625"
                        yFract="0.11111111"
                        z3="5.77927849"
                        zFract="0.32481022"/>
                  <atom elementType="Ce"
                        id="a28"
                        x3="11.45300853"
                        xFract="0.88888889"
                        y3="2.2041325"
                        yFract="0.22222222"
                        z3="8.89639263"
                        zFract="0.5000"/>
                  <atom elementType="Ce"
                        id="a29"
                        x3="13.37713957"
                        xFract="0.67013393"
                        y3="9.8763095"
                        yFract="0.99573661"
                        z3="12.09373817"
                        zFract="0.67969899"/>
                  <atom elementType="Ce"
                        id="a30"
                        x3="11.45300853"
                        xFract="0.77777778"
                        y3="4.408265"
                        yFract="0.44444444"
                        z3="5.77927849"
                        zFract="0.32481022"/>
                  <atom elementType="Ce"
                        id="a31"
                        x3="13.36184333"
                        xFract="0.88888889"
                        y3="5.51033134"
                        yFract="0.55555556"
                        z3="8.89639263"
                        zFract="0.5000"/>
                  <atom elementType="Ce"
                        id="a32"
                        x3="9.59905999"
                        xFract="0.67067224"
                        y3="3.32180516"
                        yFract="0.33490678"
                        z3="12.07658592"
                        zFract="0.67873499"/>
                  <atom elementType="Ce"
                        id="a33"
                        x3="13.36184333"
                        xFract="0.77777778"
                        y3="7.71446384"
                        yFract="0.77777778"
                        z3="5.77927849"
                        zFract="0.32481022"/>
                  <atom elementType="Ce"
                        id="a34"
                        x3="15.27067807"
                        xFract="0.88888889"
                        y3="8.81653009"
                        yFract="0.88888889"
                        z3="8.89639263"
                        zFract="0.5000"/>
                  <atom elementType="Ce"
                        id="a35"
                        x3="11.45714519"
                        xFract="0.66687781"
                        y3="6.61537397"
                        yFract="0.66696675"
                        z3="12.04126742"
                        zFract="0.67675"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.00000005"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a37"
                        x3="3.81766947"
                        xFract="0.22222222"
                        y3="2.2041325"
                        yFract="0.22222222"
                        z3="6.55855712"
                        zFract="0.36860767"/>
                  <atom elementType="O"
                        id="a38"
                        x3="1.90883474"
                        xFract="0.11111111"
                        y3="1.10206625"
                        yFract="0.11111111"
                        z3="8.11711418"
                        zFract="0.45620256"/>
                  <atom elementType="O"
                        id="a39"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.67567107"
                        zFract="0.54379744"/>
                  <atom elementType="O"
                        id="a40"
                        x3="3.72350072"
                        xFract="0.21672445"
                        y3="2.15008775"
                        yFract="0.21677339"
                        z3="11.29519637"
                        zFract="0.6348189"/>
                  <atom elementType="O"
                        id="a41"
                        x3="1.80060134"
                        xFract="0.10475098"
                        y3="1.04076764"
                        yFract="0.10493094"
                        z3="13.20796953"
                        zFract="0.74232164"/>
                  <atom elementType="O"
                        id="a42"
                        x3="1.90883474"
                        xFract="0.0000"
                        y3="3.30619875"
                        yFract="0.33333333"
                        z3="5.00000005"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a43"
                        x3="5.72650427"
                        xFract="0.22222222"
                        y3="5.51033134"
                        yFract="0.55555556"
                        z3="6.55855712"
                        zFract="0.36860767"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.81766947"
                        xFract="0.11111111"
                        y3="4.408265"
                        yFract="0.44444444"
                        z3="8.11711418"
                        zFract="0.45620256"/>
                  <atom elementType="O"
                        id="a45"
                        x3="1.90883474"
                        xFract="0.0000"
                        y3="3.30619875"
                        yFract="0.33333333"
                        z3="9.67567107"
                        zFract="0.54379744"/>
                  <atom elementType="O"
                        id="a46"
                        x3="5.71670187"
                        xFract="0.2159265"
                        y3="5.6182425"
                        yFract="0.56643524"
                        z3="11.33409727"
                        zFract="0.63700523"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.56961512"
                        xFract="0.08266595"
                        y3="4.54289437"
                        yFract="0.45801787"
                        z3="12.99925678"
                        zFract="0.73059145"/>
                  <atom elementType="O"
                        id="a48"
                        x3="3.81766953"
                        xFract="0.0000"
                        y3="6.61239759"
                        yFract="0.66666667"
                        z3="5.00000005"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a49"
                        x3="7.635339"
                        xFract="0.22222222"
                        y3="8.81653009"
                        yFract="0.88888889"
                        z3="6.55855712"
                        zFract="0.36860767"/>
                  <atom elementType="O"
                        id="a50"
                        x3="5.72650427"
                        xFract="0.11111111"
                        y3="7.71446384"
                        yFract="0.77777778"
                        z3="8.11711418"
                        zFract="0.45620256"/>
                  <atom elementType="O"
                        id="a51"
                        x3="3.81766953"
                        xFract="0.0000"
                        y3="6.61239759"
                        yFract="0.66666667"
                        z3="9.67567107"
                        zFract="0.54379744"/>
                  <atom elementType="O"
                        id="a52"
                        x3="7.5714524"
                        xFract="0.21515272"
                        y3="8.84611429"
                        yFract="0.89187159"
                        z3="11.3400977"
                        zFract="0.63734247"/>
                  <atom elementType="O"
                        id="a53"
                        x3="5.70862143"
                        xFract="0.1080804"
                        y3="7.74361063"
                        yFract="0.78071638"
                        z3="13.21624727"
                        zFract="0.74278687"/>
                  <atom elementType="O"
                        id="a54"
                        x3="3.81766947"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.00000005"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a55"
                        x3="7.63533906"
                        xFract="0.55555556"
                        y3="2.2041325"
                        yFract="0.22222222"
                        z3="6.55855712"
                        zFract="0.36860767"/>
                  <atom elementType="O"
                        id="a56"
                        x3="5.72650421"
                        xFract="0.44444444"
                        y3="1.10206625"
                        yFract="0.11111111"
                        z3="8.11711418"
                        zFract="0.45620256"/>
                  <atom elementType="O"
                        id="a57"
                        x3="3.81766947"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.67567107"
                        zFract="0.54379744"/>
                  <atom elementType="O"
                        id="a58"
                        x3="7.72253654"
                        xFract="0.56625655"
                        y3="2.14288536"
                        yFract="0.21604724"
                        z3="11.33410741"
                        zFract="0.6370058"/>
                  <atom elementType="O"
                        id="a59"
                        x3="5.71731248"
                        xFract="0.457838"
                        y3="0.82045508"
                        yFract="0.08271887"
                        z3="13.00091649"
                        zFract="0.73068473"/>
                  <atom elementType="O"
                        id="a60"
                        x3="5.72650421"
                        xFract="0.33333333"
                        y3="3.30619875"
                        yFract="0.33333333"
                        z3="5.00000005"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a61"
                        x3="9.54417386"
                        xFract="0.55555556"
                        y3="5.51033134"
                        yFract="0.55555556"
                        z3="6.55855712"
                        zFract="0.36860767"/>
                  <atom elementType="O"
                        id="a62"
                        x3="7.63533895"
                        xFract="0.44444444"
                        y3="4.408265"
                        yFract="0.44444444"
                        z3="8.11711418"
                        zFract="0.45620256"/>
                  <atom elementType="O"
                        id="a63"
                        x3="5.72650421"
                        xFract="0.33333333"
                        y3="3.30619875"
                        yFract="0.33333333"
                        z3="9.67567107"
                        zFract="0.54379744"/>
                  <atom elementType="O"
                        id="a64"
                        x3="9.5646338"
                        xFract="0.55670595"
                        y3="5.52294849"
                        yFract="0.55682763"
                        z3="11.23899945"
                        zFract="0.63166049"/>
                  <atom elementType="O"
                        id="a65"
                        x3="7.86052834"
                        xFract="0.45745406"
                        y3="4.54023014"
                        yFract="0.45774926"
                        z3="12.91853465"
                        zFract="0.72605466"/>
                  <atom elementType="O"
                        id="a66"
                        x3="7.635339"
                        xFract="0.33333333"
                        y3="6.61239759"
                        yFract="0.66666667"
                        z3="5.00000005"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a67"
                        x3="11.45300859"
                        xFract="0.55555556"
                        y3="8.81653009"
                        yFract="0.88888889"
                        z3="6.55855712"
                        zFract="0.36860767"/>
                  <atom elementType="O"
                        id="a68"
                        x3="9.54417374"
                        xFract="0.44444444"
                        y3="7.71446384"
                        yFract="0.77777778"
                        z3="8.11711418"
                        zFract="0.45620256"/>
                  <atom elementType="O"
                        id="a69"
                        x3="7.635339"
                        xFract="0.33333333"
                        y3="6.61239759"
                        yFract="0.66666667"
                        z3="9.67567107"
                        zFract="0.54379744"/>
                  <atom elementType="O"
                        id="a70"
                        x3="11.45883416"
                        xFract="0.55627911"
                        y3="8.81226708"
                        yFract="0.88845909"
                        z3="11.25185154"
                        zFract="0.63238281"/>
                  <atom elementType="O"
                        id="a71"
                        x3="9.55402069"
                        xFract="0.44546439"
                        y3="7.71128632"
                        yFract="0.77745742"
                        z3="12.86228828"
                        zFract="0.72289347"/>
                  <atom elementType="O"
                        id="a72"
                        x3="7.63533906"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.00000005"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a73"
                        x3="11.45300853"
                        xFract="0.88888889"
                        y3="2.2041325"
                        yFract="0.22222222"
                        z3="6.55855712"
                        zFract="0.36860767"/>
                  <atom elementType="O"
                        id="a74"
                        x3="9.5441738"
                        xFract="0.77777778"
                        y3="1.10206625"
                        yFract="0.11111111"
                        z3="8.11711418"
                        zFract="0.45620256"/>
                  <atom elementType="O"
                        id="a75"
                        x3="7.63533906"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.67567107"
                        zFract="0.54379744"/>
                  <atom elementType="O"
                        id="a76"
                        x3="11.44539423"
                        xFract="0.89168502"
                        y3="2.13547677"
                        yFract="0.2153003"
                        z3="11.33990412"
                        zFract="0.63733159"/>
                  <atom elementType="O"
                        id="a77"
                        x3="9.55767569"
                        xFract="0.78027266"
                        y3="1.0759608"
                        yFract="0.10847914"
                        z3="13.21783972"
                        zFract="0.74287637"/>
                  <atom elementType="O"
                        id="a78"
                        x3="9.5441738"
                        xFract="0.66666667"
                        y3="3.30619875"
                        yFract="0.33333333"
                        z3="5.00000005"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a79"
                        x3="13.36184333"
                        xFract="0.88888889"
                        y3="5.51033134"
                        yFract="0.55555556"
                        z3="6.55855712"
                        zFract="0.36860767"/>
                  <atom elementType="O"
                        id="a80"
                        x3="11.45300853"
                        xFract="0.77777778"
                        y3="4.408265"
                        yFract="0.44444444"
                        z3="8.11711418"
                        zFract="0.45620256"/>
                  <atom elementType="O"
                        id="a81"
                        x3="9.5441738"
                        xFract="0.66666667"
                        y3="3.30619875"
                        yFract="0.33333333"
                        z3="9.67567107"
                        zFract="0.54379744"/>
                  <atom elementType="O"
                        id="a82"
                        x3="13.36038324"
                        xFract="0.88832759"
                        y3="5.51893702"
                        yFract="0.55642319"
                        z3="11.2516882"
                        zFract="0.63237363"/>
                  <atom elementType="O"
                        id="a83"
                        x3="11.45418132"
                        xFract="0.77730563"
                        y3="4.41966246"
                        yFract="0.44559354"
                        z3="12.86220625"
                        zFract="0.72288886"/>
                  <atom elementType="O"
                        id="a84"
                        x3="11.45300859"
                        xFract="0.66666667"
                        y3="6.61239759"
                        yFract="0.66666667"
                        z3="5.00000005"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a85"
                        x3="15.27067807"
                        xFract="0.88888889"
                        y3="8.81653009"
                        yFract="0.88888889"
                        z3="6.55855712"
                        zFract="0.36860767"/>
                  <atom elementType="O"
                        id="a86"
                        x3="13.36184333"
                        xFract="0.77777778"
                        y3="7.71446384"
                        yFract="0.77777778"
                        z3="8.11711418"
                        zFract="0.45620256"/>
                  <atom elementType="O"
                        id="a87"
                        x3="11.45300859"
                        xFract="0.66666667"
                        y3="6.61239759"
                        yFract="0.66666667"
                        z3="9.67567107"
                        zFract="0.54379744"/>
                  <atom elementType="O"
                        id="a88"
                        x3="15.33504065"
                        xFract="0.89255318"
                        y3="8.85532014"
                        yFract="0.89279973"
                        z3="11.34902862"
                        zFract="0.63784441"/>
                  <atom elementType="O"
                        id="a89"
                        x3="13.36241037"
                        xFract="0.77775887"
                        y3="7.7158211"
                        yFract="0.77791462"
                        z3="12.87056014"
                        zFract="0.72335837"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a77" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a59" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a65" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a59" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a9 a65" order="S"/>
                  <bond atomRefs2="a9 a58" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a63" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a56" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a10 a57" order="S"/>
                  <bond atomRefs2="a10 a63" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a62" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a69" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a82" order="S"/>
                  <bond atomRefs2="a14 a76" order="S"/>
                  <bond atomRefs2="a14 a83" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a50" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a15 a66" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a52" order="S"/>
                  <bond atomRefs2="a16 a68" order="S"/>
                  <bond atomRefs2="a16 a69" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a82" order="S"/>
                  <bond atomRefs2="a17 a88" order="S"/>
                  <bond atomRefs2="a17 a89" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a72" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a60" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a58" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a74" order="S"/>
                  <bond atomRefs2="a19 a62" order="S"/>
                  <bond atomRefs2="a19 a75" order="S"/>
                  <bond atomRefs2="a19 a81" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a70" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a71" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a62" order="S"/>
                  <bond atomRefs2="a21 a78" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a64" order="S"/>
                  <bond atomRefs2="a22 a62" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a81" order="S"/>
                  <bond atomRefs2="a22 a80" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a87" order="S"/>
                  <bond atomRefs2="a22 a61" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a68" order="S"/>
                  <bond atomRefs2="a24 a67" order="S"/>
                  <bond atomRefs2="a24 a84" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a66" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a70" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a86" order="S"/>
                  <bond atomRefs2="a25 a87" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a69" order="S"/>
                  <bond atomRefs2="a26 a64" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a71" order="S"/>
                  <bond atomRefs2="a26 a65" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a74" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a73" order="S"/>
                  <bond atomRefs2="a27 a78" order="S"/>
                  <bond atomRefs2="a27 a72" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a76" order="S"/>
                  <bond atomRefs2="a28 a81" order="S"/>
                  <bond atomRefs2="a28 a80" order="S"/>
                  <bond atomRefs2="a28 a74" order="S"/>
                  <bond atomRefs2="a28 a73" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a70" order="S"/>
                  <bond atomRefs2="a29 a88" order="S"/>
                  <bond atomRefs2="a29 a89" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a80" order="S"/>
                  <bond atomRefs2="a30 a79" order="S"/>
                  <bond atomRefs2="a30 a84" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a73" order="S"/>
                  <bond atomRefs2="a30 a78" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a82" order="S"/>
                  <bond atomRefs2="a31 a80" order="S"/>
                  <bond atomRefs2="a31 a87" order="S"/>
                  <bond atomRefs2="a31 a86" order="S"/>
                  <bond atomRefs2="a31 a79" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a77" order="S"/>
                  <bond atomRefs2="a32 a81" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a32 a83" order="S"/>
                  <bond atomRefs2="a32 a65" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a86" order="S"/>
                  <bond atomRefs2="a33 a67" order="S"/>
                  <bond atomRefs2="a33 a79" order="S"/>
                  <bond atomRefs2="a33 a85" order="S"/>
                  <bond atomRefs2="a33 a84" order="S"/>
                  <bond atomRefs2="a34 a88" order="S"/>
                  <bond atomRefs2="a34 a86" order="S"/>
                  <bond atomRefs2="a34 a85" order="S"/>
                  <bond atomRefs2="a35 a87" order="S"/>
                  <bond atomRefs2="a35 a89" order="S"/>
                  <bond atomRefs2="a35 a71" order="S"/>
                  <bond atomRefs2="a35 a83" order="S"/>
                  <bond atomRefs2="a35 a70" order="S"/>
                  <bond atomRefs2="a35 a82" order="S"/>
                  <bond atomRefs2="a35 a64" order="S"/>
               </bondArray>
               <formula concise="Ce27O54Pt8">
                  <atomArray count="27 54 8" elementType="Ce O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6207.723599999984</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/27Ce.54O.8Pt">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;1;2;3;4;5;6;7;8/rA:89PtPtPtPtPtPtPtPtCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1O4OO1OOOO4O3O1O3OOO3O3O1O3OOO4O3O1O3OO3O4O4O4O4O4O3O3O4O4O4O3OO3O3O1O3OO3O3O4O4O4O3O3OO4O4O3O3/rB:s1;s1;s2;s2s4;s1s2s3s4s5;s1s3s5s6;s5s7;s5s6s7;s9;;s10;s9s10s12;;s12s13;s13s15;s14;s10s12;s9s10s13s18;s16;s12s13s15s18s19;s13s16s19s21;s10s12s18;s15s16s21s22;s16s20s22s24;s3s9s13s16s20s22;s18s19s21;s14s19s22s27;s17s20s25;s21s22s24s27s28;s14s17s22s25s28s30;s4s9s14s19s22s26s28;s24s25s30s31;s17s25s29s31s33;s14s17s20s22s25s26s29s31s32;s23;s10s12s18s23;s10s23;s11;s9s10;s8s11;s12s23;s12s13s15s21;s10s12s13;s10;s9s13s26;s7s9;s12s15;s15s16s24;s13s15s16;s13;s16s20s26;s3s26;s18s23;s18s19s21s27;s10s18s19;s10;s9s19s32;s5s9;s12s18s21;s21s22s24s30;s13s19s21s22;s9s10s13s19;s22s26s32s35;s6s9s26s32;s15s21s24;s24s25s33;s16s22s24s25;s13s16s22s26;s20s25s29s35;s20s26s35;s18s27;s27s28s30;s19s27s28;s19;s14s28s32;s4s32;s21s27s30;s30s31s33;s22s28s30s31;s19s22s28s32;s14s17s31s35;s14s32s35;s24s30s33;s33s34;s25s31s33s34;s22s25s31s35;s17s29s34;s17s29s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">415</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.5E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.3000</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">728.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">91</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">7</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="4">-1 3 3 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="4">0.000 4.000 4.000 0.000</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="4">0.000 0.000 0.000 0.000</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_GGA Pt 05Jan2001|PAW_GGA Ce 29Sep2000|PAW_GGA Ce 29Sep2000|PAW_GGA O 05Jan2001</array>
                  <array dictRef="cc:atomType" size="4">Pt Ce Ce O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">195.080 140.115 140.115 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 12.000 12.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">8 1 26 54</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="512">-32.6167 -32.5598 -32.5138 -32.5114 -32.4970 -32.4796 -32.4763 -32.4517 -32.4179 -32.4159 -32.4046 -32.4030 -32.3995 -32.3869 -32.3842 -32.3805 -32.3457 -32.3447 -32.3426 -32.3354 -32.3229 -32.3138 -32.3136 -32.3120 -32.2959 -32.2913 -31.0732 -18.1201 -18.0545 -18.0409 -18.0247 -18.0205 -17.9708 -17.9095 -17.8799 -17.8566 -17.7996 -17.7761 -17.7734 -17.7221 -17.6890 -17.6885 -17.6793 -17.6747 -17.6363 -17.6209 -17.6077 -17.5929 -17.5803 -17.5755 -17.5447 -17.5090 -17.4069 -17.3672 -17.2835 -17.2605 -17.0466 -17.0056 -17.0050 -16.8932 -16.8862 -16.8577 -16.8282 -16.8264 -16.7479 -16.1499 -16.0946 -16.0654 -16.0543 -15.9298 -15.9235 -15.7769 -15.5345 -15.4339 -15.4327 -15.4092 -15.4030 -15.3927 -15.3544 -15.2453 -15.1987 -15.1763 -15.1612 -15.1580 -15.1285 -15.1147 -15.1134 -15.1078 -15.1060 -15.0958 -15.0749 -15.0678 -15.0491 -15.0440 -15.0409 -15.0405 -15.0173 -14.9685 -14.9535 -14.9203 -14.8945 -14.8943 -14.8916 -14.8863 -14.8843 -14.8836 -14.8772 -14.8407 -14.8377 -14.8369 -14.8169 -14.8109 -14.7806 -14.6947 -14.6939 -14.5564 -14.5553 -14.5253 -14.5015 -14.4965 -14.3460 -14.3406 -14.1425 -14.0018 -13.7138 -13.6749 -13.6245 -13.5877 -13.5773 -13.4736 -13.3197 -13.3016 -13.1560 -13.0518 -13.0513 -12.8365 -12.7886 -12.7719 -12.7675 -12.7234 -12.7185 -12.6844 -12.5393 -12.5352 -12.4799 -12.4731 -12.4674 -12.4624 -12.4613 -12.3973 -12.3938 -12.3672 -12.3512 -12.2998 -12.2974 -12.2445 -11.9585 -11.9572 -11.9300 -11.9115 -11.9075 -11.8974 -4.3113 -3.8722 -3.7427 -3.4901 -3.3639 -3.2827 -3.2216 -3.1427 -3.0120 -2.8992 -2.8682 -2.8494 -2.8043 -2.7965 -2.7358 -2.7340 -2.7072 -2.6999 -2.6342 -2.6279 -2.6029 -2.5815 -2.5495 -2.5275 -2.5144 -2.4999 -2.4648 -2.4520 -2.4397 -2.4226 -2.4120 -2.3827 -2.3792 -2.3591 -2.3477 -2.3181 -2.2787 -2.2431 -2.2328 -2.1919 -2.1359 -2.1168 -2.1156 -2.0929 -2.0882 -2.0666 -1.9978 -1.9773 -1.9767 -1.9560 -1.9143 -1.8794 -1.8512 -1.8037 -1.7873 -1.7546 -1.7003 -1.6949 -1.6519 -1.6437 -1.6060 -1.6014 -1.5905 -1.5565 -1.5428 -1.5102 -1.5003 -1.4852 -1.4710 -1.4288 -1.4209 -1.4094 -1.3734 -1.3642 -1.3358 -1.3015 -1.2918 -1.2709 -1.2666 -1.2602 -1.2514 -1.2291 -1.2144 -1.1837 -1.1782 -1.1502 -1.1415 -1.1388 -1.1289 -1.1111 -1.0839 -1.0831 -1.0790 -1.0366 -1.0110 -0.9984 -0.9854 -0.9648 -0.9235 -0.8973 -0.8754 -0.8640 -0.8591 -0.7914 -0.7337 -0.7208 -0.6985 -0.6710 -0.6497 -0.6217 -0.5920 -0.5801 -0.5679 -0.5547 -0.5335 -0.4856 -0.4664 -0.4554 -0.4477 -0.3874 -0.3826 -0.3758 -0.3712 -0.3448 -0.3350 -0.3270 -0.2705 -0.2699 -0.2588 -0.2471 -0.2356 -0.2313 -0.2114 -0.1987 -0.1939 -0.1739 -0.1733 -0.1689 -0.1154 -0.0920 -0.0677 -0.0484 -0.0419 -0.0170 -0.0112 -0.0018 0.0228 0.0242 0.0245 0.0522 0.0611 0.0630 0.0951 0.1502 0.1551 0.1764 0.1941 0.2133 0.2177 0.2239 0.2270 0.2279 0.2312 0.2353 0.2491 0.2492 0.2728 0.2790 0.2849 0.3620 0.3890 0.3893 0.4600 0.5085 0.5151 0.5166 0.5199 0.5201 0.5215 0.5444 0.5657 0.6609 0.7510 0.8184 0.8552 0.9508 1.0256 1.1034 1.2510 1.2846 1.3244 1.5530 1.5650 1.5854 1.6350 1.7647 1.9795 2.0500 2.1025 2.1849 2.2666 2.3226 2.4330 2.6000 2.7931 2.8305 2.8448 2.8503 2.8524 2.8769 2.8772 2.8947 2.9004 2.9121 2.9382 2.9407 2.9457 2.9504 2.9565 2.9613 2.9646 2.9656 2.9782 2.9851 2.9859 2.9928 3.0009 3.0034 3.0083 3.0206 3.0238 3.0273 3.0292 3.0380 3.0387 3.0458 3.0476 3.0482 3.0499 3.0513 3.0593 3.0609 3.0635 3.0653 3.0684 3.0694 3.0708 3.0719 3.0748 3.0758 3.0780 3.0831 3.0866 3.0913 3.0925 3.0988 3.1017 3.1022 3.1075 3.1085 3.1148 3.1177 3.1213 3.1237 3.1250 3.1273 3.1301 3.1338 3.1365 3.1377 3.1402 3.1412 3.1424 3.1430 3.1444 3.1456 3.1467 3.1472 3.1482 3.1490 3.1519 3.1528 3.1545 3.1588 3.1601 3.1628 3.1679 3.1686 3.1691 3.1754 3.1775 3.1799 3.1877 3.1913 3.1937 3.1997 3.2005 3.2058 3.2150 3.2183 3.2214 3.2228 3.2264 3.2312 3.2373 3.2396 3.2408 3.2485 3.2550 3.2562 3.2565 3.2611 3.2635 3.2649 3.2705 3.2819 3.2851 3.2981 3.3011 3.3038 3.3088 3.3130 3.3141 3.3193 3.3196 3.3237 3.3264 3.3322 3.3366 3.3449 3.3460 3.3510 3.3615 3.3645 3.3756 3.3771 3.3844 3.3884 3.3935 3.4001 3.4081 3.4140 3.4205 3.4232 3.4342 3.4381 3.4557 3.4644 3.4809 3.4870</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="512">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99965 0.99528 0.84937 0.09205 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="512">-32.5952 -32.5231 -32.5097 -32.4984 -32.4933 -32.4597 -32.4478 -32.4437 -32.4170 -32.4052 -32.4031 -32.3987 -32.3970 -32.3859 -32.3840 -32.3801 -32.3454 -32.3442 -32.3423 -32.3338 -32.3223 -32.3138 -32.3136 -32.3112 -32.2955 -32.2906 -30.6492 -18.1164 -18.0524 -18.0396 -18.0238 -18.0197 -17.9693 -17.9070 -17.8782 -17.8549 -17.7980 -17.7749 -17.7719 -17.7218 -17.6887 -17.6881 -17.6788 -17.6742 -17.6344 -17.6188 -17.6057 -17.5904 -17.5787 -17.5750 -17.5431 -17.5057 -17.4019 -17.3610 -17.2697 -17.2471 -17.0441 -17.0056 -17.0050 -16.8923 -16.8850 -16.8524 -16.8252 -16.8233 -16.7395 -16.1519 -16.0904 -16.0641 -16.0547 -15.9283 -15.9224 -15.7744 -15.5346 -15.4323 -15.4306 -15.4066 -15.4031 -15.3920 -15.3466 -15.2439 -15.1885 -15.1607 -15.1533 -15.1512 -15.1208 -15.1146 -15.1128 -15.1043 -15.1011 -15.0915 -15.0732 -15.0656 -15.0439 -15.0387 -15.0373 -15.0239 -15.0111 -14.9617 -14.9443 -14.9151 -14.8930 -14.8922 -14.8911 -14.8850 -14.8838 -14.8810 -14.8763 -14.8385 -14.8361 -14.8342 -14.8143 -14.8075 -14.7714 -14.6941 -14.6932 -14.5532 -14.5483 -14.5156 -14.4757 -14.4707 -14.2440 -14.2249 -14.0520 -13.9492 -13.7041 -13.6696 -13.6191 -13.5681 -13.5539 -13.4087 -13.2835 -13.2643 -13.1399 -13.0323 -13.0258 -12.8357 -12.7663 -12.7656 -12.7634 -12.7022 -12.6730 -12.6466 -12.5392 -12.5342 -12.4771 -12.4708 -12.4616 -12.4473 -12.4422 -12.3932 -12.3921 -12.3652 -12.3332 -12.2796 -12.2754 -12.2316 -11.9554 -11.9545 -11.9266 -11.9036 -11.9018 -11.8898 -4.2867 -3.8535 -3.7091 -3.4568 -3.3500 -3.2876 -3.2208 -3.1458 -2.9994 -2.8890 -2.8569 -2.8429 -2.7990 -2.7902 -2.7373 -2.7331 -2.7045 -2.6951 -2.6234 -2.6147 -2.5932 -2.5807 -2.5378 -2.5267 -2.5131 -2.5002 -2.4633 -2.4516 -2.4373 -2.4220 -2.4044 -2.3828 -2.3615 -2.3552 -2.3471 -2.3153 -2.2743 -2.2405 -2.2323 -2.1893 -2.1346 -2.1147 -2.1128 -2.0907 -2.0874 -2.0570 -1.9916 -1.9766 -1.9699 -1.9508 -1.9061 -1.8760 -1.8510 -1.7966 -1.7830 -1.7409 -1.7007 -1.6813 -1.6512 -1.6411 -1.6017 -1.6014 -1.5872 -1.5471 -1.5385 -1.5049 -1.4930 -1.4780 -1.4690 -1.4266 -1.4105 -1.4009 -1.3730 -1.3628 -1.3352 -1.2912 -1.2882 -1.2704 -1.2666 -1.2579 -1.2464 -1.2272 -1.2093 -1.1796 -1.1742 -1.1375 -1.1361 -1.1314 -1.1175 -1.1046 -1.0835 -1.0826 -1.0743 -1.0296 -1.0060 -0.9935 -0.9739 -0.9634 -0.9120 -0.8879 -0.8662 -0.8567 -0.8546 -0.7741 -0.7322 -0.7131 -0.6805 -0.6689 -0.6313 -0.6163 -0.5836 -0.5682 -0.5519 -0.5464 -0.5249 -0.4846 -0.4658 -0.4535 -0.4351 -0.3852 -0.3762 -0.3698 -0.3619 -0.3367 -0.3328 -0.3222 -0.2688 -0.2615 -0.2547 -0.2433 -0.2319 -0.2273 -0.2028 -0.1922 -0.1765 -0.1727 -0.1720 -0.1356 -0.1066 -0.0907 -0.0635 -0.0470 -0.0408 -0.0169 -0.0108 0.0004 0.0244 0.0252 0.0255 0.0616 0.0617 0.0639 0.1227 0.1557 0.1559 0.1784 0.2037 0.2158 0.2178 0.2262 0.2277 0.2324 0.2372 0.2450 0.2494 0.2497 0.2740 0.2828 0.2864 0.3858 0.3898 0.4321 0.5093 0.5115 0.5156 0.5190 0.5205 0.5222 0.5279 0.5817 0.5834 0.6621 0.7755 0.8323 0.8587 1.0127 1.0737 1.1139 1.2817 1.3271 1.3411 1.5774 1.5947 1.6245 1.6780 1.7905 2.0275 2.0981 2.1330 2.2988 2.3348 2.6112 2.6913 2.7995 2.8504 2.8567 2.8666 2.8736 2.8793 2.8971 2.9095 2.9211 2.9452 2.9469 2.9526 2.9556 2.9675 2.9732 2.9760 2.9769 2.9854 2.9858 2.9937 2.9966 3.0126 3.0153 3.0216 3.0262 3.0312 3.0327 3.0341 3.0439 3.0450 3.0532 3.0534 3.0552 3.0590 3.0606 3.0672 3.0695 3.0700 3.0717 3.0736 3.0747 3.0762 3.0799 3.0833 3.0874 3.0891 3.0942 3.0954 3.1019 3.1027 3.1049 3.1102 3.1108 3.1162 3.1172 3.1262 3.1264 3.1300 3.1337 3.1352 3.1354 3.1394 3.1401 3.1414 3.1431 3.1441 3.1456 3.1469 3.1473 3.1497 3.1508 3.1517 3.1548 3.1571 3.1593 3.1611 3.1614 3.1647 3.1658 3.1706 3.1753 3.1787 3.1835 3.1904 3.1909 3.1977 3.1984 3.2031 3.2090 3.2098 3.2125 3.2238 3.2269 3.2287 3.2304 3.2316 3.2331 3.2363 3.2413 3.2486 3.2544 3.2585 3.2595 3.2610 3.2622 3.2706 3.2708 3.2751 3.2797 3.3001 3.3018 3.3041 3.3075 3.3131 3.3145 3.3155 3.3195 3.3198 3.3267 3.3320 3.3338 3.3393 3.3500 3.3513 3.3606 3.3619 3.3681 3.3704 3.3735 3.3775 3.3804 3.3858 3.3972 3.4027 3.4049 3.4090 3.4148 3.4207 3.4266 3.4333 3.4416 3.4497 3.4690 3.4738 3.4902 3.5026 3.5126</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="512">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99831 0.99230 0.06859 0.00440 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="267"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="4"
                          units="nonsi2:ev.angstrom-1">-0.006011 0.032104 -0.000709 0.030459 -0.020794 0.004459 0.007030 -0.006249 0.028956 0.002843 0.005534 0.025874 -0.007826 0.036916 -0.040086 0.000596 0.000888 -0.013966 0.023538 -0.021868 -0.017588 -0.006935 -0.002181 -0.005225 0.018547 -0.007663 -0.128901 -0.003757 0.000093 0.383363 0.004973 -0.004850 -0.004983 -0.002267 -0.017395 -0.338259 -0.042722 -0.043205 0.411958 -0.013260 -0.001576 0.010778 0.003148 -0.016403 -0.374053 -0.213906 0.174520 0.167563 -0.006430 0.010090 -0.008730 -0.018152 0.006731 -0.340289 -0.060218 -0.015460 0.397428 -0.003483 -0.008636 0.011977 -0.007888 -0.002333 -0.345012 0.002516 0.005929 0.051440 0.027925 0.015968 -0.375449 0.036522 -0.011264 -0.371873 -0.011466 0.058962 0.118981 -0.003321 -0.002788 -0.008091 -0.011154 0.009891 -0.376086 0.045704 -0.272598 0.164338 -0.005716 -0.015462 0.002128 0.009096 0.038156 -0.372406 0.048546 -0.035740 0.116275 0.003411 0.006064 -0.001670 -0.040752 -0.024200 -0.365641 0.229696 0.129855 0.204272 -0.006138 0.000054 0.012793 -0.007655 -0.003686 -0.213298 -0.004850 -0.003472 0.141914 -0.017042 -0.008577 -0.254035 0.000743 0.005368 0.326145 0.122281 0.054582 0.051082 -0.006017 -0.002451 -0.000051 -0.001059 0.001620 -0.203362 0.004158 0.010198 0.177186 0.006434 0.027476 -0.239224 -0.253457 -0.005816 0.461138 -0.002090 -0.122347 0.036663 0.099760 -0.053506 -0.036839 0.005596 0.002707 -0.215483 -0.009363 -0.001652 0.193066 -0.000921 -0.012236 -0.242191 -0.059478 0.219847 0.493022 0.009985 -0.006961 -0.001081 0.006230 -0.024424 0.017266 0.001366 -0.001201 -0.203515 0.010906 -0.002190 0.182090 0.031737 -0.003588 -0.236795 -0.132421 -0.214387 0.456587 -0.144706 0.077112 0.050802 -0.000799 0.067079 -0.015048 0.007943 0.003753 -0.223101 -0.006840 -0.003985 0.113699 -0.001960 -0.006498 -0.226192 0.051085 0.046398 0.296375 -0.003033 -0.005304 0.004756 -0.094905 -0.054867 -0.008839 -0.007664 -0.004584 -0.213518 0.001622 0.001570 0.117677 -0.040420 0.015758 -0.231458 0.051100 0.172918 0.477604 0.004849 -0.004515 -0.005880 -0.003010 -0.000693 0.006844 0.004951 0.004550 -0.215404 -0.006934 -0.007218 0.193944 -0.014673 0.008531 -0.240685 0.158879 -0.149540 0.493011 0.000792 0.016774 -0.000598 -0.015714 0.014308 0.013385 -0.008132 -0.004867 -0.213303 0.001211 0.001156 0.117362 -0.007061 -0.044057 -0.230736 0.165405 -0.046726 0.481041 -0.002699 0.001518 -0.000749 0.001676 -0.005967 0.007278 0.000895 0.000641 -0.207035 0.006350 0.004585 0.199238 0.041611 0.024753 -0.232678 0.039174 0.025049 0.369597 -0.016419 -0.008448 0.004196 0.009438 0.004421 0.004566 -0.001326 0.020406 0.000551 0.021564 -0.012555 -0.000540 0.006464 -0.003204 0.024411 0.002912 0.004568 0.021663 -0.000847 0.040659 -0.023065 -0.004616 -0.003221 0.002422 0.025854 -0.019306 -0.013379 -0.009346 -0.003198 -0.003861 0.013413 -0.003901 -0.098150 -0.002561 0.000141 0.388429 0.001021 -0.003021 0.001205 -0.002209 -0.017314 -0.338607 -0.042791 -0.045500 0.414167 0.009741 -0.002990 0.010902 0.003238 -0.016431 -0.374467 -0.212963 0.175381 0.167474 0.001276 -0.007663 -0.002565 -0.018216 0.006712 -0.340705 -0.062767 -0.014463 0.399986 0.003620 0.003475 0.013487 -0.007953 -0.002184 -0.345569 0.003305 0.006447 0.050661 0.027942 0.015964 -0.375612 0.036479 -0.011155 -0.372177 -0.012303 0.058621 0.118922 -0.010050 -0.015993 -0.001629 -0.011025 0.009907 -0.376570 0.046770 -0.272360 0.164417 -0.009867 0.002076 0.006074 0.009177 0.038134 -0.372761 0.047691 -0.036173 0.117011 -0.015281 0.001628 0.002145 -0.040718 -0.024195 -0.366047 0.229724 0.130140 0.203268 -0.005064 -0.000538 0.009630 -0.007683 -0.003638 -0.213023 -0.004836 -0.003486 0.142624 -0.017155 -0.008539 -0.253709 0.000018 0.005110 0.327216 0.086683 0.036179 0.031727 -0.005600 -0.002357 -0.003937 -0.001067 0.001663 -0.203055 0.004228 0.010230 0.177562 0.006333 0.027524 -0.239039 -0.250357 -0.009459 0.464281 -0.002190 -0.085275 0.019840 0.077854 -0.041763 -0.042628 0.005587 0.002790 -0.215120 -0.009335 -0.001642 0.193295 -0.001065 -0.012044 -0.241593 -0.056215 0.220175 0.494917 0.008026 -0.007306 -0.002509 0.005523 -0.023220 0.009276 0.001415 -0.001172 -0.203217 0.010980 -0.002175 0.182966 0.032079 -0.003343 -0.236573 -0.133989 -0.211284 0.458557 -0.103801 0.052491 0.031898 -0.000506 0.047308 -0.022231 0.008011 0.003741 -0.222754 -0.006813 -0.003970 0.114251 -0.001478 -0.006632 -0.225848 0.050358 0.047222 0.273096 -0.004149 -0.005638 0.007901 -0.070727 -0.038279 -0.022235 -0.007601 -0.004557 -0.213161 0.001663 0.001606 0.117844 -0.040554 0.015431 -0.231206 0.048317 0.172284 0.479165 0.003377 -0.004341 -0.000399 -0.000152 -0.002052 0.006437 0.005011 0.004593 -0.215056 -0.006973 -0.007174 0.194226 -0.014817 0.008550 -0.240041 0.161206 -0.145136 0.495833 -0.000171 0.013201 -0.001700 -0.015109 0.013508 0.005373 -0.008103 -0.004852 -0.212945 0.001194 0.001213 0.117651 -0.007346 -0.044052 -0.230418 0.162149 -0.050420 0.483814 -0.002664 0.001298 0.003921 0.001180 -0.002439 0.007968 0.000922 0.000662 -0.206713 0.006352 0.004656 0.199729 0.041954 0.024902 -0.232321 0.038058 0.024422 0.370458 -0.013590 -0.007191 0.001980 0.005277 0.003781 0.006504 0.008593 -0.006969 0.004230 -0.000384 0.005933 -0.012786 0.005693 0.003970 0.011777 0.003460 0.002812 0.010942 0.017735 0.049490 0.020063 -0.015936 -0.012216 0.040592 0.031053 -0.011151 -0.004376 -0.017411 -0.007276 0.001435 -0.003410 0.004771 -0.011373 -0.000552 -0.000018 0.400734 -0.009865 -0.001483 0.017034 -0.002303 -0.017129 -0.339542 -0.043832 -0.050269 0.418043 0.058535 -0.001317 0.015876 0.003325 -0.016315 -0.375353 -0.212519 0.178724 0.168981 0.021057 -0.053097 0.009971 -0.018447 0.006374 -0.341878 -0.068819 -0.012956 0.405032 0.014224 0.038392 0.015095 -0.008114 -0.001879 -0.347131 0.005444 0.007683 0.047213 0.027718 0.015726 -0.376035 0.036255 -0.010848 -0.373221 -0.014233 0.057836 0.117842 -0.024414 -0.042369 0.015665 -0.010549 0.009628 -0.377709 0.049601 -0.274028 0.166613 -0.018559 0.041021 0.015211 0.009431 0.037858 -0.373928 0.045817 -0.037480 0.118333 -0.053047 -0.007479 0.016675 -0.040563 -0.024231 -0.367187 0.231374 0.131764 0.203062 -0.002075 0.003510 -0.000192 -0.007764 -0.003589 -0.212693 -0.004709 -0.003556 0.144377 -0.016757 -0.008148 -0.253294 -0.001929 0.004339 0.323858 -0.001104 -0.008969 -0.018114 0.010445 0.006641 -0.008788 -0.001079 0.001727 -0.202513 0.004394 0.010015 0.178432 0.006124 0.027492 -0.238780 -0.241427 -0.018707 0.472241 -0.002501 0.009436 -0.023235 0.023871 -0.010722 -0.050404 0.005479 0.002762 -0.214418 -0.009228 -0.001777 0.193165 -0.001381 -0.012573 -0.240570 -0.047427 0.219758 0.499888 0.012416 -0.014126 -0.009094 0.006895 -0.033238 -0.004162 0.001587 -0.001170 -0.202707 0.010960 -0.002125 0.185172 0.032923 -0.002699 -0.236164 -0.137486 -0.202581 0.464263 0.000234 -0.012077 -0.021351 0.003703 -0.005797 -0.041522 0.008127 0.003587 -0.222170 -0.006892 -0.004090 0.115624 -0.000297 -0.007100 -0.225063 0.049363 0.048954 0.211234 -0.006792 -0.005741 0.017514 -0.010120 -0.003623 -0.059826 -0.007449 -0.004737 -0.212471 0.001666 0.001664 0.118112 -0.040537 0.014097 -0.230640 0.040873 0.169367 0.483860 0.000633 -0.005184 0.014945 0.006635 -0.006733 0.006142 0.004970 0.004660 -0.214413 -0.007144 -0.007070 0.194224 -0.016083 0.009076 -0.238822 0.166369 -0.132875 0.502946 -0.003669 0.016993 -0.007235 -0.024889 0.018410 -0.011101 -0.008197 -0.004816 -0.212263 0.001121 0.001186 0.118200 -0.008299 -0.043583 -0.229694 0.152490 -0.059581 0.491241 -0.002988 0.000806 0.016851 -0.000785 0.007160 0.010263 0.000887 0.000590 -0.206126 0.006225 0.004703 0.200208 0.042249 0.024916 -0.231598 0.034808 0.022652 0.373532 -0.015759 -0.009457 -0.006672 -0.007040 -0.001529 0.009906 0.000221 -0.001087 0.016175 0.003900 0.000472 0.016682 0.004282 0.000318 0.010953 0.007238 0.001109 0.007077 0.000348 0.014750 -0.022907 0.008951 0.006452 -0.020924 0.015735 -0.003663 -0.017088 -0.004438 -0.001072 0.008739 -0.001538 0.002161 -0.001582 -0.004808 -0.003828 0.392424 -0.006351 -0.001116 -0.006815 -0.002900 -0.016970 -0.339201 -0.043296 -0.045190 0.408395 -0.003957 0.001848 0.001127 0.003180 -0.015583 -0.373859 -0.212310 0.178728 0.178951 -0.005980 0.000328 0.003338 -0.018723 0.005859 -0.341340 -0.065176 -0.016228 0.396807 0.001825 -0.010464 0.000115 -0.007967 -0.001652 -0.346569 0.006622 0.008389 0.052890 0.026992 0.015383 -0.374562 0.035881 -0.010579 -0.371886 -0.014659 0.056498 0.123798 0.010003 0.007816 0.001826 -0.010201 0.009327 -0.376141 0.049341 -0.273843 0.177659 0.001470 -0.012235 -0.003214 0.009228 0.037635 -0.372725 0.042985 -0.036892 0.122495 0.011038 0.004343 0.009573 -0.040699 -0.024004 -0.365961 0.230792 0.132584 0.212391 -0.001549 -0.001439 0.011761 -0.008025 -0.003585 -0.213149 -0.004594 -0.003265 0.144389 -0.015541 -0.007160 -0.254374 -0.002810 0.004133 0.323901 -0.011057 -0.011970 -0.019095 0.012233 0.006979 -0.006994 -0.001011 0.001981 -0.202960 0.004148 0.009621 0.178257 0.006692 0.027020 -0.238434 -0.233898 -0.018560 0.475086 -0.002319 0.014455 -0.024037 0.034614 -0.018054 -0.023915 0.005261 0.002447 -0.214934 -0.009400 -0.001817 0.191575 -0.001829 -0.014194 -0.241566 -0.045785 0.213765 0.501245 0.004431 -0.010933 0.001854 0.005476 -0.032437 -0.004427 0.001656 -0.000981 -0.203160 0.010417 -0.001872 0.185080 0.032615 -0.001262 -0.236121 -0.134962 -0.197739 0.465589 0.011786 -0.015249 -0.024077 0.002845 0.018983 0.003578 0.007924 0.003669 -0.222771 -0.007355 -0.004257 0.115757 -0.001334 -0.007584 -0.224883 0.048335 0.049906 0.205683 -0.010971 -0.007422 0.009437 -0.029357 -0.014614 -0.003010 -0.007690 -0.005078 -0.213009 0.001497 0.001971 0.117917 -0.040047 0.013348 -0.231629 0.038120 0.163286 0.485480 -0.001900 0.003356 0.009284 -0.001581 -0.004153 0.004621 0.004511 0.004841 -0.214931 -0.007381 -0.006915 0.192711 -0.017650 0.009843 -0.239899 0.163448 -0.127892 0.503714 -0.005248 0.009997 0.002091 -0.022635 0.018833 -0.008313 -0.008706 -0.004612 -0.212803 0.001181 0.001057 0.118405 -0.008467 -0.042512 -0.230575 0.144758 -0.060081 0.493891 0.005373 -0.004316 0.013025 -0.001703 -0.001765 0.006725 0.000704 0.000579 -0.206503 0.005909 0.004659 0.198857 0.041539 0.024159 -0.232469 0.033477 0.021449 0.371223 -0.010776 -0.007844 0.002098 -0.000399 -0.000373 0.008163</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="89">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="89">0.006 0.006 0.000 0.000 -0.003 0.002 -0.002 -0.001 -0.005 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="89">0.007 0.007 0.004 0.004 -0.001 -0.001 -0.001 -0.002 -0.003 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 -0.004 -0.011 0.000 0.000 0.000 0.000 -0.007 -0.004 0.000 0.000 0.000 0.000 -0.007 -0.001 0.000 0.000 0.000 0.000 -0.004 -0.007 0.000 0.000 0.000 -0.003 -0.004 -0.001 0.000 0.000 0.000 -0.001 -0.001 -0.003 0.000 0.000 0.000 0.000 -0.007 0.000 0.000 0.000 0.000 -0.001 0.000 -0.002 0.000 0.000 0.000 0.000 -0.005 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="89">0.069 0.072 0.131 0.135 -0.025 0.175 -0.023 -0.024 0.008 0.000 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefff" size="89">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.938 0.002 0.157 0.000 0.008 0.001 0.000 0.001 0.006 0.000 0.001 0.008 0.000 0.001 0.000 0.000 0.000 0.068 0.000 0.000 0.005 0.000 0.000 0.067 0.000 0.001 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="89">0.083 0.084 0.135 0.140 -0.029 0.176 -0.026 -0.027 0.937 0.002 0.160 0.000 0.008 0.001 0.000 0.000 0.006 0.000 0.001 0.008 0.000 0.001 0.000 0.000 0.000 0.070 0.000 0.000 0.005 0.000 0.000 0.068 0.000 0.001 0.003 0.000 0.000 0.000 -0.001 -0.004 -0.011 0.000 0.000 0.000 0.000 -0.007 -0.004 0.000 0.000 0.000 0.000 -0.007 0.000 0.000 0.000 0.000 0.000 -0.005 -0.007 0.000 0.000 0.000 -0.004 -0.005 0.000 0.000 0.000 0.000 -0.001 -0.001 -0.003 0.000 0.000 0.000 0.000 -0.007 0.000 0.000 0.000 0.000 -0.001 -0.001 -0.002 0.000 0.000 0.000 0.000 -0.006 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.001</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.068</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.531</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoefff">1.268</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">1.729</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-701.26574223</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-701.22431266</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-701.24502744</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.5061</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9897194E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.453008535</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.453008534689381</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.792785258</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pt"
                        id="a1"
                        x3="5.75414"
                        xFract="0.25727193"
                        y3="4.86291"
                        yFract="0.49028208"
                        z3="16.86618"
                        zFract="0.94792242"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="7.0805"
                        xFract="0.48909117"
                        y3="2.56159"
                        yFract="0.25826134"
                        z3="16.86463"
                        zFract="0.9478353"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.82633"
                        xFract="0.18467934"
                        y3="6.42798"
                        yFract="0.64807356"
                        z3="14.7961"
                        zFract="0.83157863"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="8.47544"
                        xFract="0.64732258"
                        y3="1.83883"
                        yFract="0.18539216"
                        z3="14.79563"
                        zFract="0.83155222"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="5.81637"
                        xFract="0.42176877"
                        y3="1.70754"
                        yFract="0.17215541"
                        z3="14.80722"
                        zFract="0.8322036"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="7.30364"
                        xFract="0.42484416"
                        y3="4.22256"
                        yFract="0.42572153"
                        z3="14.81663"
                        zFract="0.83273247"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="4.38309"
                        xFract="0.17146855"
                        y3="4.19028"
                        yFract="0.42246704"
                        z3="14.80967"
                        zFract="0.8323413"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="3.20352"
                        xFract="0.18624406"
                        y3="1.8541"
                        yFract="0.18693169"
                        z3="14.51608"
                        zFract="0.81584079"/>
                  <atom elementType="Ce"
                        id="a9"
                        x3="5.71846"
                        xFract="0.3328885"
                        y3="3.30109"
                        yFract="0.33281826"
                        z3="12.10166"
                        zFract="0.68014422"/>
                  <atom elementType="Ce"
                        id="a10"
                        x3="3.81767"
                        xFract="0.22222239"
                        y3="2.20413"
                        yFract="0.22222197"
                        z3="8.89639"
                        zFract="0.49999985"/>
                  <atom elementType="Ce"
                        id="a11"
                        x3="0.00776"
                        xFract="0.00038114"
                        y3="0.00588"
                        yFract="0.00059283"
                        z3="12.22536"
                        zFract="0.68709647"/>
                  <atom elementType="Ce"
                        id="a12"
                        x3="3.81767"
                        xFract="0.1111109"
                        y3="4.40827"
                        yFract="0.44444494"
                        z3="5.77928"
                        zFract="0.3248103"/>
                  <atom elementType="Ce"
                        id="a13"
                        x3="5.7265"
                        xFract="0.22222192"
                        y3="5.51033"
                        yFract="0.55555542"
                        z3="8.89639"
                        zFract="0.49999985"/>
                  <atom elementType="Ce"
                        id="a14"
                        x3="13.32012"
                        xFract="0.99617496"
                        y3="3.30981"
                        yFract="0.33369742"
                        z3="12.09289"
                        zFract="0.67965132"/>
                  <atom elementType="Ce"
                        id="a15"
                        x3="5.7265"
                        xFract="0.11111093"
                        y3="7.71446"
                        yFract="0.77777739"
                        z3="5.77928"
                        zFract="0.3248103"/>
                  <atom elementType="Ce"
                        id="a16"
                        x3="7.63534"
                        xFract="0.22222231"
                        y3="8.81653"
                        yFract="0.88888888"
                        z3="8.89639"
                        zFract="0.49999985"/>
                  <atom elementType="Ce"
                        id="a17"
                        x3="15.24119"
                        xFract="0.99564468"
                        y3="6.64772"
                        yFract="0.6702279"
                        z3="12.09287"
                        zFract="0.6796502"/>
                  <atom elementType="Ce"
                        id="a18"
                        x3="5.7265"
                        xFract="0.44444388"
                        y3="1.10207"
                        yFract="0.11111149"
                        z3="5.77928"
                        zFract="0.3248103"/>
                  <atom elementType="Ce"
                        id="a19"
                        x3="7.63534"
                        xFract="0.55555577"
                        y3="2.20413"
                        yFract="0.22222197"
                        z3="8.89639"
                        zFract="0.49999985"/>
                  <atom elementType="Ce"
                        id="a20"
                        x3="9.52524"
                        xFract="0.33354113"
                        y3="9.88168"
                        yFract="0.99627807"
                        z3="12.09338"
                        zFract="0.67967886"/>
                  <atom elementType="Ce"
                        id="a21"
                        x3="7.63534"
                        xFract="0.44444428"
                        y3="4.40827"
                        yFract="0.44444494"
                        z3="5.77928"
                        zFract="0.3248103"/>
                  <atom elementType="Ce"
                        id="a22"
                        x3="9.54417"
                        xFract="0.55555529"
                        y3="5.51033"
                        yFract="0.55555542"
                        z3="8.89639"
                        zFract="0.49999985"/>
                  <atom elementType="Ce"
                        id="a23"
                        x3="1.90883"
                        xFract="0.11111051"
                        y3="1.10207"
                        yFract="0.11111149"
                        z3="5.77928"
                        zFract="0.3248103"/>
                  <atom elementType="Ce"
                        id="a24"
                        x3="9.54417"
                        xFract="0.44444431"
                        y3="7.71446"
                        yFract="0.77777739"
                        z3="5.77928"
                        zFract="0.3248103"/>
                  <atom elementType="Ce"
                        id="a25"
                        x3="11.45301"
                        xFract="0.55555569"
                        y3="8.81653"
                        yFract="0.88888888"
                        z3="8.89639"
                        zFract="0.49999985"/>
                  <atom elementType="Ce"
                        id="a26"
                        x3="7.67405"
                        xFract="0.33471039"
                        y3="6.65213"
                        yFract="0.67067252"
                        z3="12.07593"
                        zFract="0.67869813"/>
                  <atom elementType="Ce"
                        id="a27"
                        x3="9.54417"
                        xFract="0.77777726"
                        y3="1.10207"
                        yFract="0.11111149"
                        z3="5.77928"
                        zFract="0.3248103"/>
                  <atom elementType="Ce"
                        id="a28"
                        x3="11.45301"
                        xFract="0.88888914"
                        y3="2.20413"
                        yFract="0.22222197"
                        z3="8.89639"
                        zFract="0.49999985"/>
                  <atom elementType="Ce"
                        id="a29"
                        x3="13.37564"
                        xFract="0.67000348"
                        y3="9.8763"
                        yFract="0.99573565"
                        z3="12.09466"
                        zFract="0.6797508"/>
                  <atom elementType="Ce"
                        id="a30"
                        x3="11.45301"
                        xFract="0.77777766"
                        y3="4.40827"
                        yFract="0.44444494"
                        z3="5.77928"
                        zFract="0.3248103"/>
                  <atom elementType="Ce"
                        id="a31"
                        x3="13.36184"
                        xFract="0.88888867"
                        y3="5.51033"
                        yFract="0.55555542"
                        z3="8.89639"
                        zFract="0.49999985"/>
                  <atom elementType="Ce"
                        id="a32"
                        x3="9.59712"
                        xFract="0.67048345"
                        y3="3.32219"
                        yFract="0.33494558"
                        z3="12.07713"
                        zFract="0.67876557"/>
                  <atom elementType="Ce"
                        id="a33"
                        x3="13.36184"
                        xFract="0.77777768"
                        y3="7.71446"
                        yFract="0.77777739"
                        z3="5.77928"
                        zFract="0.3248103"/>
                  <atom elementType="Ce"
                        id="a34"
                        x3="15.27068"
                        xFract="0.88888906"
                        y3="8.81653"
                        yFract="0.88888888"
                        z3="8.89639"
                        zFract="0.49999985"/>
                  <atom elementType="Ce"
                        id="a35"
                        x3="11.45633"
                        xFract="0.66679826"
                        y3="6.61554"
                        yFract="0.66698349"
                        z3="12.04277"
                        zFract="0.67683445"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.0000"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a37"
                        x3="3.81767"
                        xFract="0.22222239"
                        y3="2.20413"
                        yFract="0.22222197"
                        z3="6.55856"
                        zFract="0.36860783"/>
                  <atom elementType="O"
                        id="a38"
                        x3="1.90883"
                        xFract="0.11111051"
                        y3="1.10207"
                        yFract="0.11111149"
                        z3="8.11711"
                        zFract="0.45620232"/>
                  <atom elementType="O"
                        id="a39"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.67567"
                        zFract="0.54379738"/>
                  <atom elementType="O"
                        id="a40"
                        x3="3.73788"
                        xFract="0.21767536"
                        y3="2.15613"
                        yFract="0.21738257"
                        z3="11.30042"
                        zFract="0.63511248"/>
                  <atom elementType="O"
                        id="a41"
                        x3="1.80035"
                        xFract="0.10472892"
                        y3="1.04077"
                        yFract="0.10493118"
                        z3="13.20757"
                        zFract="0.74229919"/>
                  <atom elementType="O"
                        id="a42"
                        x3="1.90883"
                        xFract="-0.00000048"
                        y3="3.3062"
                        yFract="0.33333346"
                        z3="5.0000"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a43"
                        x3="5.7265"
                        xFract="0.22222192"
                        y3="5.51033"
                        yFract="0.55555542"
                        z3="6.55856"
                        zFract="0.36860783"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.81767"
                        xFract="0.1111109"
                        y3="4.40827"
                        yFract="0.44444494"
                        z3="8.11711"
                        zFract="0.45620232"/>
                  <atom elementType="O"
                        id="a45"
                        x3="1.90883"
                        xFract="-0.00000048"
                        y3="3.3062"
                        yFract="0.33333346"
                        z3="9.67567"
                        zFract="0.54379738"/>
                  <atom elementType="O"
                        id="a46"
                        x3="5.71634"
                        xFract="0.21660178"
                        y3="5.60422"
                        yFract="0.56502148"
                        z3="11.3374"
                        zFract="0.63719085"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.58244"
                        xFract="0.08412774"
                        y3="4.53611"
                        yFract="0.45733386"
                        z3="12.99268"
                        zFract="0.73022182"/>
                  <atom elementType="O"
                        id="a48"
                        x3="3.81767"
                        xFract="-0.00000008"
                        y3="6.6124"
                        yFract="0.66666691"
                        z3="5.0000"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a49"
                        x3="7.63534"
                        xFract="0.22222231"
                        y3="8.81653"
                        yFract="0.88888888"
                        z3="6.55856"
                        zFract="0.36860783"/>
                  <atom elementType="O"
                        id="a50"
                        x3="5.7265"
                        xFract="0.11111093"
                        y3="7.71446"
                        yFract="0.77777739"
                        z3="8.11711"
                        zFract="0.45620232"/>
                  <atom elementType="O"
                        id="a51"
                        x3="3.81767"
                        xFract="-0.00000008"
                        y3="6.6124"
                        yFract="0.66666691"
                        z3="9.67567"
                        zFract="0.54379738"/>
                  <atom elementType="O"
                        id="a52"
                        x3="7.57318"
                        xFract="0.21537637"
                        y3="8.84467"
                        yFract="0.89172598"
                        z3="11.33957"
                        zFract="0.63731281"/>
                  <atom elementType="O"
                        id="a53"
                        x3="5.70966"
                        xFract="0.1083904"
                        y3="7.73926"
                        yFract="0.78027775"
                        z3="13.2181"
                        zFract="0.742891"/>
                  <atom elementType="O"
                        id="a54"
                        x3="3.81767"
                        xFract="0.33333338"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.0000"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a55"
                        x3="7.63534"
                        xFract="0.55555577"
                        y3="2.20413"
                        yFract="0.22222197"
                        z3="6.55856"
                        zFract="0.36860783"/>
                  <atom elementType="O"
                        id="a56"
                        x3="5.7265"
                        xFract="0.44444388"
                        y3="1.10207"
                        yFract="0.11111149"
                        z3="8.11711"
                        zFract="0.45620232"/>
                  <atom elementType="O"
                        id="a57"
                        x3="3.81767"
                        xFract="0.33333338"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.67567"
                        zFract="0.54379738"/>
                  <atom elementType="O"
                        id="a58"
                        x3="7.70547"
                        xFract="0.56433467"
                        y3="2.15145"
                        yFract="0.21691073"
                        z3="11.33916"
                        zFract="0.63728977"/>
                  <atom elementType="O"
                        id="a59"
                        x3="5.71738"
                        xFract="0.4574575"
                        y3="0.82812"
                        yFract="0.08349165"
                        z3="12.9973"
                        zFract="0.73048147"/>
                  <atom elementType="O"
                        id="a60"
                        x3="5.7265"
                        xFract="0.3333329"
                        y3="3.3062"
                        yFract="0.33333346"
                        z3="5.0000"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a61"
                        x3="9.54417"
                        xFract="0.55555529"
                        y3="5.51033"
                        yFract="0.55555542"
                        z3="6.55856"
                        zFract="0.36860783"/>
                  <atom elementType="O"
                        id="a62"
                        x3="7.63534"
                        xFract="0.44444428"
                        y3="4.40827"
                        yFract="0.44444494"
                        z3="8.11711"
                        zFract="0.45620232"/>
                  <atom elementType="O"
                        id="a63"
                        x3="5.7265"
                        xFract="0.3333329"
                        y3="3.3062"
                        yFract="0.33333346"
                        z3="9.67567"
                        zFract="0.54379738"/>
                  <atom elementType="O"
                        id="a64"
                        x3="9.56398"
                        xFract="0.55669315"
                        y3="5.52207"
                        yFract="0.55673906"
                        z3="11.24034"
                        zFract="0.63173583"/>
                  <atom elementType="O"
                        id="a65"
                        x3="7.84888"
                        xFract="0.45677174"
                        y3="4.53359"
                        yFract="0.4570798"
                        z3="12.91485"
                        zFract="0.72584757"/>
                  <atom elementType="O"
                        id="a66"
                        x3="7.63534"
                        xFract="0.3333333"
                        y3="6.6124"
                        yFract="0.66666691"
                        z3="5.0000"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a67"
                        x3="11.45301"
                        xFract="0.55555569"
                        y3="8.81653"
                        yFract="0.88888888"
                        z3="6.55856"
                        zFract="0.36860783"/>
                  <atom elementType="O"
                        id="a68"
                        x3="9.54417"
                        xFract="0.44444431"
                        y3="7.71446"
                        yFract="0.77777739"
                        z3="8.11711"
                        zFract="0.45620232"/>
                  <atom elementType="O"
                        id="a69"
                        x3="7.63534"
                        xFract="0.3333333"
                        y3="6.6124"
                        yFract="0.66666691"
                        z3="9.67567"
                        zFract="0.54379738"/>
                  <atom elementType="O"
                        id="a70"
                        x3="11.45943"
                        xFract="0.5563698"
                        y3="8.8115"
                        yFract="0.88838175"
                        z3="11.25182"
                        zFract="0.63238104"/>
                  <atom elementType="O"
                        id="a71"
                        x3="9.55396"
                        xFract="0.44547806"
                        y3="7.71091"
                        yFract="0.77741948"
                        z3="12.86337"
                        zFract="0.72295427"/>
                  <atom elementType="O"
                        id="a72"
                        x3="7.63534"
                        xFract="0.66666675"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.0000"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a73"
                        x3="11.45301"
                        xFract="0.88888914"
                        y3="2.20413"
                        yFract="0.22222197"
                        z3="6.55856"
                        zFract="0.36860783"/>
                  <atom elementType="O"
                        id="a74"
                        x3="9.54417"
                        xFract="0.77777726"
                        y3="1.10207"
                        yFract="0.11111149"
                        z3="8.11711"
                        zFract="0.45620232"/>
                  <atom elementType="O"
                        id="a75"
                        x3="7.63534"
                        xFract="0.66666675"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.67567"
                        zFract="0.54379738"/>
                  <atom elementType="O"
                        id="a76"
                        x3="11.44533"
                        xFract="0.89154163"
                        y3="2.13821"
                        yFract="0.21557587"
                        z3="11.33951"
                        zFract="0.63730944"/>
                  <atom elementType="O"
                        id="a77"
                        x3="9.55472"
                        xFract="0.7798886"
                        y3="1.07846"
                        yFract="0.10873111"
                        z3="13.21893"
                        zFract="0.74293765"/>
                  <atom elementType="O"
                        id="a78"
                        x3="9.54417"
                        xFract="0.66666628"
                        y3="3.3062"
                        yFract="0.33333346"
                        z3="5.0000"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a79"
                        x3="13.36184"
                        xFract="0.88888867"
                        y3="5.51033"
                        yFract="0.55555542"
                        z3="6.55856"
                        zFract="0.36860783"/>
                  <atom elementType="O"
                        id="a80"
                        x3="11.45301"
                        xFract="0.77777766"
                        y3="4.40827"
                        yFract="0.44444494"
                        z3="8.11711"
                        zFract="0.45620232"/>
                  <atom elementType="O"
                        id="a81"
                        x3="9.54417"
                        xFract="0.66666628"
                        y3="3.3062"
                        yFract="0.33333346"
                        z3="9.67567"
                        zFract="0.54379738"/>
                  <atom elementType="O"
                        id="a82"
                        x3="13.35993"
                        xFract="0.88827728"
                        y3="5.51915"
                        yFract="0.55644466"
                        z3="11.25235"
                        zFract="0.63241082"/>
                  <atom elementType="O"
                        id="a83"
                        x3="11.45434"
                        xFract="0.77733876"
                        y3="4.41928"
                        yFract="0.44555498"
                        z3="12.86352"
                        zFract="0.7229627"/>
                  <atom elementType="O"
                        id="a84"
                        x3="11.45301"
                        xFract="0.66666667"
                        y3="6.6124"
                        yFract="0.66666691"
                        z3="5.0000"
                        zFract="0.28101278"/>
                  <atom elementType="O"
                        id="a85"
                        x3="15.27068"
                        xFract="0.88888906"
                        y3="8.81653"
                        yFract="0.88888888"
                        z3="6.55856"
                        zFract="0.36860783"/>
                  <atom elementType="O"
                        id="a86"
                        x3="13.36184"
                        xFract="0.77777768"
                        y3="7.71446"
                        yFract="0.77777739"
                        z3="8.11711"
                        zFract="0.45620232"/>
                  <atom elementType="O"
                        id="a87"
                        x3="11.45301"
                        xFract="0.66666667"
                        y3="6.6124"
                        yFract="0.66666691"
                        z3="9.67567"
                        zFract="0.54379738"/>
                  <atom elementType="O"
                        id="a88"
                        x3="15.33241"
                        xFract="0.89239508"
                        y3="8.8539"
                        yFract="0.89265655"
                        z3="11.34923"
                        zFract="0.63785573"/>
                  <atom elementType="O"
                        id="a89"
                        x3="13.36321"
                        xFract="0.77780556"
                        y3="7.71628"
                        yFract="0.77796089"
                        z3="12.87154"
                        zFract="0.72341344"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a77" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a59" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a65" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a59" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a9 a65" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a63" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a58" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a63" order="S"/>
                  <bond atomRefs2="a10 a57" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a56" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a69" order="S"/>
                  <bond atomRefs2="a13 a62" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a82" order="S"/>
                  <bond atomRefs2="a14 a76" order="S"/>
                  <bond atomRefs2="a14 a83" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a15 a66" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a50" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a52" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a16 a68" order="S"/>
                  <bond atomRefs2="a16 a69" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a82" order="S"/>
                  <bond atomRefs2="a17 a88" order="S"/>
                  <bond atomRefs2="a17 a89" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a72" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a60" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a58" order="S"/>
                  <bond atomRefs2="a19 a62" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a81" order="S"/>
                  <bond atomRefs2="a19 a75" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a74" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a70" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a71" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a78" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a62" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a64" order="S"/>
                  <bond atomRefs2="a22 a87" order="S"/>
                  <bond atomRefs2="a22 a80" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a81" order="S"/>
                  <bond atomRefs2="a22 a61" order="S"/>
                  <bond atomRefs2="a22 a62" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a67" order="S"/>
                  <bond atomRefs2="a24 a84" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a68" order="S"/>
                  <bond atomRefs2="a24 a66" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a70" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a86" order="S"/>
                  <bond atomRefs2="a25 a87" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a69" order="S"/>
                  <bond atomRefs2="a26 a64" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a71" order="S"/>
                  <bond atomRefs2="a26 a65" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a73" order="S"/>
                  <bond atomRefs2="a27 a72" order="S"/>
                  <bond atomRefs2="a27 a78" order="S"/>
                  <bond atomRefs2="a27 a74" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a76" order="S"/>
                  <bond atomRefs2="a28 a80" order="S"/>
                  <bond atomRefs2="a28 a81" order="S"/>
                  <bond atomRefs2="a28 a74" order="S"/>
                  <bond atomRefs2="a28 a73" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a70" order="S"/>
                  <bond atomRefs2="a29 a88" order="S"/>
                  <bond atomRefs2="a29 a89" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a73" order="S"/>
                  <bond atomRefs2="a30 a78" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a84" order="S"/>
                  <bond atomRefs2="a30 a80" order="S"/>
                  <bond atomRefs2="a30 a79" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a82" order="S"/>
                  <bond atomRefs2="a31 a87" order="S"/>
                  <bond atomRefs2="a31 a86" order="S"/>
                  <bond atomRefs2="a31 a79" order="S"/>
                  <bond atomRefs2="a31 a80" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a77" order="S"/>
                  <bond atomRefs2="a32 a81" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a32 a83" order="S"/>
                  <bond atomRefs2="a32 a65" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a85" order="S"/>
                  <bond atomRefs2="a33 a67" order="S"/>
                  <bond atomRefs2="a33 a79" order="S"/>
                  <bond atomRefs2="a33 a86" order="S"/>
                  <bond atomRefs2="a33 a84" order="S"/>
                  <bond atomRefs2="a34 a88" order="S"/>
                  <bond atomRefs2="a34 a86" order="S"/>
                  <bond atomRefs2="a34 a85" order="S"/>
                  <bond atomRefs2="a35 a87" order="S"/>
                  <bond atomRefs2="a35 a89" order="S"/>
                  <bond atomRefs2="a35 a83" order="S"/>
                  <bond atomRefs2="a35 a71" order="S"/>
                  <bond atomRefs2="a35 a82" order="S"/>
                  <bond atomRefs2="a35 a70" order="S"/>
                  <bond atomRefs2="a35 a64" order="S"/>
               </bondArray>
               <formula concise="Ce27O54Pt8">
                  <atomArray count="27 54 8" elementType="Ce O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6207.723599999984</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/27Ce.54O.8Pt">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;1;2;3;4;5;6;7;8/rA:89PtPtPtPtPtPtPtPtCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1O4OO1OOOO4O3O1O3OOO3O3O1O3OOO4O3O1O3OO3O4O4O4O4O4O3O3O4O4O4O3OO3O3O1O3OO3O3O4O4O4O3O3OO4O4O3O3/rB:s1;s1;s2;s2s4;s1s2s3s4s5;s1s3s5s6;s5s7;s5s6s7;s9;;s10;s9s10s12;;s12s13;s13s15;s14;s10s12;s9s10s13s18;s16;s12s13s15s18s19;s13s16s19s21;s10s12s18;s15s16s21s22;s16s20s22s24;s3s9s13s16s20s22;s18s19s21;s14s19s22s27;s17s20s25;s21s22s24s27s28;s14s17s22s25s28s30;s4s9s14s19s22s26s28;s24s25s30s31;s17s25s29s31s33;s14s17s20s22s25s26s29s31s32;s23;s10s12s18s23;s10s23;s11;s9s10;s8s11;s12s23;s12s13s15s21;s10s12s13;s10;s9s13s26;s7s9;s12s15;s15s16s24;s13s15s16;s13;s16s20s26;s3s26;s18s23;s18s19s21s27;s10s18s19;s10;s9s19s32;s5s9;s12s18s21;s21s22s24s30;s13s19s21s22;s9s10s13s19;s22s26s32s35;s6s9s26s32;s15s21s24;s24s25s33;s16s22s24s25;s13s16s22s26;s20s25s29s35;s20s26s35;s18s27;s27s28s30;s19s27s28;s19;s14s28s32;s4s32;s21s27s30;s30s31s33;s22s28s30s31;s19s22s28s32;s14s17s31s35;s14s32s35;s24s30s33;s33s34;s25s31s33s34;s22s25s31s35;s17s29s34;s17s29s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
