<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Oct 10 2023 11:43:43) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ce"
                        id="a1"
                        x3="-0.00000004"
                        xFract="0.33333334"
                        y3="4.45462372"
                        yFract="0.66666669"
                        z3="0.80106953"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a2"
                        x3="1.92890863"
                        xFract="0.33333334"
                        y3="1.11365591"
                        yFract="0.16666667"
                        z3="0.80106953"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a3"
                        x3="5.78672557"
                        xFract="0.83333331"
                        y3="1.11365591"
                        yFract="0.16666667"
                        z3="0.80106953"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a4"
                        x3="3.8578169"
                        xFract="0.83333331"
                        y3="4.45462372"
                        yFract="0.66666669"
                        z3="0.80106953"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a5"
                        x3="7.71562154"
                        xFract="0.9999993"
                        y3="0.00001283"
                        yFract="0.00000192"
                        z3="3.93955751"
                        zFract="0.17110187"/>
                  <atom elementType="Ce"
                        id="a6"
                        x3="-1.92824442"
                        xFract="0.00011419"
                        y3="3.34134333"
                        yFract="0.50005622"
                        z3="3.92816837"
                        zFract="0.17060722"/>
                  <atom elementType="Ce"
                        id="a7"
                        x3="1.92823011"
                        xFract="0.49994055"
                        y3="3.34134834"
                        yFract="0.50005697"
                        z3="3.92815248"
                        zFract="0.17060653"/>
                  <atom elementType="Ce"
                        id="a8"
                        x3="-0.00000529"
                        xFract="0.49994271"
                        y3="6.68117889"
                        yFract="0.99988679"
                        z3="3.92816929"
                        zFract="0.17060726"/>
                  <atom elementType="Ce"
                        id="a9"
                        x3="3.85783041"
                        xFract="0.66666799"
                        y3="2.22730655"
                        yFract="0.33333255"
                        z3="7.07763381"
                        zFract="0.30739401"/>
                  <atom elementType="Ce"
                        id="a10"
                        x3="1.91554927"
                        xFract="0.66435912"
                        y3="5.56058071"
                        yFract="0.83218116"
                        z3="7.09238799"
                        zFract="0.30803481"/>
                  <atom elementType="Ce"
                        id="a11"
                        x3="-1.91552794"
                        xFract="0.16781913"
                        y3="5.56050487"
                        yFract="0.83216981"
                        z3="7.09236036"
                        zFract="0.30803361"/>
                  <atom elementType="Ce"
                        id="a12"
                        x3="-0.00002863"
                        xFract="0.16781334"
                        y3="2.24268536"
                        yFract="0.3356341"
                        z3="7.09235668"
                        zFract="0.30803345"/>
                  <atom elementType="Ce"
                        id="a13"
                        x3="0.00002562"
                        xFract="0.33333106"
                        y3="4.45454882"
                        yFract="0.66665548"
                        z3="10.39580094"
                        zFract="0.45150781"/>
                  <atom elementType="Ce"
                        id="a14"
                        x3="1.89213549"
                        xFract="0.32697769"
                        y3="1.09241277"
                        yFract="0.16348748"
                        z3="10.20833877"
                        zFract="0.443366"/>
                  <atom elementType="Ce"
                        id="a15"
                        x3="5.82351714"
                        xFract="0.83650981"
                        y3="1.09238137"
                        yFract="0.16348278"
                        z3="10.20841498"
                        zFract="0.44336931"/>
                  <atom elementType="Ce"
                        id="a16"
                        x3="3.85775545"
                        xFract="0.83649467"
                        y3="4.49697817"
                        yFract="0.67300534"
                        z3="10.20835189"
                        zFract="0.44336657"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.85781717"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.58854301"
                        zFract="0.0689932"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.92890886"
                        xFract="0.66666669"
                        y3="5.5682793"
                        yFract="0.83333331"
                        z3="0.01359581"
                        zFract="0.00059049"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.92890859"
                        xFract="0.5000"
                        y3="3.34096767"
                        yFract="0.5000"
                        z3="1.58854301"
                        zFract="0.0689932"/>
                  <atom elementType="O"
                        id="a20"
                        x3="3.85781733"
                        xFract="0.66666669"
                        y3="2.22731183"
                        yFract="0.33333334"
                        z3="0.01359581"
                        zFract="0.00059049"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-1.92890859"
                        xFract="0.0000"
                        y3="3.34096767"
                        yFract="0.5000"
                        z3="1.58854301"
                        zFract="0.0689932"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-0.00000008"
                        xFract="0.16666666"
                        y3="2.22731183"
                        yFract="0.33333334"
                        z3="0.01359581"
                        zFract="0.00059049"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.58854301"
                        zFract="0.0689932"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-1.92890847"
                        xFract="0.16666667"
                        y3="5.5682793"
                        yFract="0.83333331"
                        z3="0.01359581"
                        zFract="0.00059049"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.00007299"
                        xFract="0.16757124"
                        y3="2.23927396"
                        yFract="0.33512356"
                        z3="4.72597277"
                        zFract="0.20525726"/>
                  <atom elementType="O"
                        id="a26"
                        x3="1.92579672"
                        xFract="0.3327909"
                        y3="1.1117968"
                        yFract="0.16638844"
                        z3="3.13130084"
                        zFract="0.13599787"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-1.91861871"
                        xFract="0.16755358"
                        y3="5.56230946"
                        yFract="0.83243988"
                        z3="4.72615881"
                        zFract="0.20526534"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-0.00002924"
                        xFract="0.33333189"
                        y3="4.45465493"
                        yFract="0.66667136"
                        z3="3.12494236"
                        zFract="0.13572171"/>
                  <atom elementType="O"
                        id="a29"
                        x3="1.91859529"
                        xFract="0.66487661"
                        y3="5.56222052"
                        yFract="0.83242657"
                        z3="4.72607086"
                        zFract="0.20526152"/>
                  <atom elementType="O"
                        id="a30"
                        x3="3.85785317"
                        xFract="0.83360991"
                        y3="4.45825736"
                        yFract="0.66721049"
                        z3="3.1313036"
                        zFract="0.13599799"/>
                  <atom elementType="O"
                        id="a31"
                        x3="3.85775637"
                        xFract="0.66666216"
                        y3="2.22735686"
                        yFract="0.33334008"
                        z3="4.70393383"
                        zFract="0.20430007"/>
                  <atom elementType="O"
                        id="a32"
                        x3="5.78981282"
                        xFract="0.83359903"
                        y3="1.11185968"
                        yFract="0.16639785"
                        z3="3.13132663"
                        zFract="0.13599899"/>
                  <atom elementType="O"
                        id="a33"
                        x3="3.85801712"
                        xFract="0.83714986"
                        y3="4.50528081"
                        yFract="0.67424789"
                        z3="7.89844649"
                        zFract="0.34304334"/>
                  <atom elementType="O"
                        id="a34"
                        x3="5.77250179"
                        xFract="0.99751807"
                        y3="3.33243611"
                        yFract="0.49872319"
                        z3="6.30650712"
                        zFract="0.27390263"/>
                  <atom elementType="O"
                        id="a35"
                        x3="5.83031902"
                        xFract="0.8370937"
                        y3="1.08840321"
                        yFract="0.16288742"
                        z3="7.89880015"
                        zFract="0.3430587"/>
                  <atom elementType="O"
                        id="a36"
                        x3="7.71548729"
                        xFract="0.99999269"
                        y3="0.00015703"
                        yFract="0.0000235"
                        z3="6.28045475"
                        zFract="0.27277113"/>
                  <atom elementType="O"
                        id="a37"
                        x3="1.88521506"
                        xFract="0.32575539"
                        y3="1.08806464"
                        yFract="0.16283675"
                        z3="7.89854803"
                        zFract="0.34304775"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.85799753"
                        xFract="0.50126241"
                        y3="0.0165583"
                        yFract="0.00247807"
                        z3="6.30646476"
                        zFract="0.27390079"/>
                  <atom elementType="O"
                        id="a39"
                        x3="-0.0001623"
                        xFract="0.33332209"
                        y3="4.45475442"
                        yFract="0.66668625"
                        z3="7.86063728"
                        zFract="0.34140122"/>
                  <atom elementType="O"
                        id="a40"
                        x3="1.94310015"
                        xFract="0.50121613"
                        y3="3.33263938"
                        yFract="0.49875361"
                        z3="6.30669155"
                        zFract="0.27391064"/>
                  <atom elementType="O"
                        id="a41"
                        x3="3.85811125"
                        xFract="0.52329091"
                        y3="0.31074735"
                        yFract="0.04650559"
                        z3="11.29210265"
                        zFract="0.49043576"/>
                  <atom elementType="O"
                        id="a42"
                        x3="1.89121752"
                        xFract="0.66012147"
                        y3="5.54609314"
                        yFract="0.83001299"
                        z3="9.51245129"
                        zFract="0.41314239"/>
                  <atom elementType="O"
                        id="a43"
                        x3="3.8575555"
                        xFract="0.66664966"
                        y3="2.22753774"
                        yFract="0.33336715"
                        z3="9.32215685"
                        zFract="0.40487757"/>
                  <atom elementType="O"
                        id="a44"
                        x3="5.51771801"
                        xFract="0.95347223"
                        y3="3.18511167"
                        yFract="0.47667502"
                        z3="11.29243374"
                        zFract="0.49045014"/>
                  <atom elementType="O"
                        id="a45"
                        x3="0.00030164"
                        xFract="0.16997602"
                        y3="2.27101509"
                        yFract="0.33987385"
                        z3="9.51239419"
                        zFract="0.41313991"/>
                  <atom elementType="O"
                        id="a46"
                        x3="7.71535774"
                        xFract="0.99997147"
                        y3="0.00009782"
                        yFract="0.00001464"
                        z3="11.0256752"
                        zFract="0.47886435"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-1.89127014"
                        xFract="0.16990588"
                        y3="5.54637619"
                        yFract="0.83005535"
                        z3="9.51278376"
                        zFract="0.41315683"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="3.85754662"
                        xFract="0.66663329"
                        y3="2.22733435"
                        yFract="0.33333671"
                        z3="11.96098293"
                        zFract="0.5194864"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
               </bondArray>
               <formula concise="Ce16CuO31">
                  <atomArray count="16 1 31" elementType="Ce Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2801.3834000000047</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ce"
                        id="a1"
                        x3="-0.0000"
                        xFract="0.33333334"
                        y3="4.4546237"
                        yFract="0.66666669"
                        z3="0.80106946"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a2"
                        x3="1.92890864"
                        xFract="0.33333334"
                        y3="1.11365593"
                        yFract="0.16666667"
                        z3="0.80106946"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a3"
                        x3="5.78672558"
                        xFract="0.83333331"
                        y3="1.11365593"
                        yFract="0.16666667"
                        z3="0.80106946"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a4"
                        x3="3.85781694"
                        xFract="0.83333331"
                        y3="4.4546237"
                        yFract="0.66666669"
                        z3="0.80106946"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a5"
                        x3="7.71562152"
                        xFract="0.9999993"
                        y3="0.00001285"
                        yFract="0.00000192"
                        z3="3.93955739"
                        zFract="0.17110186"/>
                  <atom elementType="Ce"
                        id="a6"
                        x3="-1.92824444"
                        xFract="0.00011419"
                        y3="3.34134331"
                        yFract="0.50005622"
                        z3="3.92816849"
                        zFract="0.17060723"/>
                  <atom elementType="Ce"
                        id="a7"
                        x3="1.92823007"
                        xFract="0.49994055"
                        y3="3.34134836"
                        yFract="0.50005697"
                        z3="3.92815253"
                        zFract="0.17060653"/>
                  <atom elementType="Ce"
                        id="a8"
                        x3="-0.0000053"
                        xFract="0.49994271"
                        y3="6.68117889"
                        yFract="0.99988679"
                        z3="3.92816918"
                        zFract="0.17060726"/>
                  <atom elementType="Ce"
                        id="a9"
                        x3="3.85783039"
                        xFract="0.66666799"
                        y3="2.22730656"
                        yFract="0.33333255"
                        z3="7.07763371"
                        zFract="0.30739401"/>
                  <atom elementType="Ce"
                        id="a10"
                        x3="1.91554929"
                        xFract="0.66435912"
                        y3="5.56058069"
                        yFract="0.83218116"
                        z3="7.09238792"
                        zFract="0.30803481"/>
                  <atom elementType="Ce"
                        id="a11"
                        x3="-1.91552793"
                        xFract="0.16781913"
                        y3="5.5605049"
                        yFract="0.83216981"
                        z3="7.09236043"
                        zFract="0.30803361"/>
                  <atom elementType="Ce"
                        id="a12"
                        x3="-0.00002866"
                        xFract="0.16781334"
                        y3="2.24268537"
                        yFract="0.3356341"
                        z3="7.09235668"
                        zFract="0.30803345"/>
                  <atom elementType="Ce"
                        id="a13"
                        x3="0.00002562"
                        xFract="0.33333106"
                        y3="4.45454882"
                        yFract="0.66665548"
                        z3="10.39580088"
                        zFract="0.45150781"/>
                  <atom elementType="Ce"
                        id="a14"
                        x3="1.89213545"
                        xFract="0.32697769"
                        y3="1.09241279"
                        yFract="0.16348748"
                        z3="10.20833884"
                        zFract="0.443366"/>
                  <atom elementType="Ce"
                        id="a15"
                        x3="5.82351714"
                        xFract="0.83650981"
                        y3="1.09238135"
                        yFract="0.16348278"
                        z3="10.20841505"
                        zFract="0.44336931"/>
                  <atom elementType="Ce"
                        id="a16"
                        x3="3.85775547"
                        xFract="0.83649467"
                        y3="4.4969782"
                        yFract="0.67300534"
                        z3="10.20835189"
                        zFract="0.44336657"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.85781717"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.58854303"
                        zFract="0.0689932"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.92890882"
                        xFract="0.66666669"
                        y3="5.56827932"
                        yFract="0.83333331"
                        z3="0.01359591"
                        zFract="0.00059049"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.92890859"
                        xFract="0.5000"
                        y3="3.34096767"
                        yFract="0.5000"
                        z3="1.58854303"
                        zFract="0.0689932"/>
                  <atom elementType="O"
                        id="a20"
                        x3="3.85781729"
                        xFract="0.66666669"
                        y3="2.22731185"
                        yFract="0.33333334"
                        z3="0.01359591"
                        zFract="0.00059049"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-1.92890859"
                        xFract="0.0000"
                        y3="3.34096767"
                        yFract="0.5000"
                        z3="1.58854303"
                        zFract="0.0689932"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-0.00000011"
                        xFract="0.16666666"
                        y3="2.22731185"
                        yFract="0.33333334"
                        z3="0.01359591"
                        zFract="0.00059049"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.58854303"
                        zFract="0.0689932"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-1.92890847"
                        xFract="0.16666667"
                        y3="5.56827932"
                        yFract="0.83333331"
                        z3="0.01359591"
                        zFract="0.00059049"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.00007299"
                        xFract="0.16757124"
                        y3="2.23927394"
                        yFract="0.33512356"
                        z3="4.72597277"
                        zFract="0.20525726"/>
                  <atom elementType="O"
                        id="a26"
                        x3="1.92579674"
                        xFract="0.3327909"
                        y3="1.11179682"
                        yFract="0.16638844"
                        z3="3.13130091"
                        zFract="0.13599787"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-1.91861876"
                        xFract="0.16755358"
                        y3="5.56230949"
                        yFract="0.83243988"
                        z3="4.72615881"
                        zFract="0.20526534"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-0.00002923"
                        xFract="0.33333189"
                        y3="4.45465492"
                        yFract="0.66667136"
                        z3="3.12494238"
                        zFract="0.13572171"/>
                  <atom elementType="O"
                        id="a29"
                        x3="1.91859528"
                        xFract="0.66487661"
                        y3="5.56222051"
                        yFract="0.83242657"
                        z3="4.72607091"
                        zFract="0.20526152"/>
                  <atom elementType="O"
                        id="a30"
                        x3="3.85785315"
                        xFract="0.83360991"
                        y3="4.45825737"
                        yFract="0.66721049"
                        z3="3.13130358"
                        zFract="0.13599799"/>
                  <atom elementType="O"
                        id="a31"
                        x3="3.85775634"
                        xFract="0.66666216"
                        y3="2.22735686"
                        yFract="0.33334008"
                        z3="4.70393387"
                        zFract="0.20430007"/>
                  <atom elementType="O"
                        id="a32"
                        x3="5.78981283"
                        xFract="0.83359903"
                        y3="1.11185966"
                        yFract="0.16639785"
                        z3="3.13132654"
                        zFract="0.13599899"/>
                  <atom elementType="O"
                        id="a33"
                        x3="3.8580171"
                        xFract="0.83714986"
                        y3="4.50528082"
                        yFract="0.67424789"
                        z3="7.8984464"
                        zFract="0.34304334"/>
                  <atom elementType="O"
                        id="a34"
                        x3="5.77250181"
                        xFract="0.99751807"
                        y3="3.33243611"
                        yFract="0.49872319"
                        z3="6.30650719"
                        zFract="0.27390263"/>
                  <atom elementType="O"
                        id="a35"
                        x3="5.83031904"
                        xFract="0.8370937"
                        y3="1.0884032"
                        yFract="0.16288742"
                        z3="7.89880015"
                        zFract="0.3430587"/>
                  <atom elementType="O"
                        id="a36"
                        x3="7.71548731"
                        xFract="0.99999269"
                        y3="0.00015705"
                        yFract="0.0000235"
                        z3="6.2804548"
                        zFract="0.27277113"/>
                  <atom elementType="O"
                        id="a37"
                        x3="1.88521505"
                        xFract="0.32575539"
                        y3="1.08806465"
                        yFract="0.16283675"
                        z3="7.89854803"
                        zFract="0.34304775"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.8579975"
                        xFract="0.50126241"
                        y3="0.01655831"
                        yFract="0.00247807"
                        z3="6.30646476"
                        zFract="0.27390079"/>
                  <atom elementType="O"
                        id="a39"
                        x3="-0.00016229"
                        xFract="0.33332209"
                        y3="4.45475439"
                        yFract="0.66668625"
                        z3="7.86063735"
                        zFract="0.34140122"/>
                  <atom elementType="O"
                        id="a40"
                        x3="1.94310013"
                        xFract="0.50121613"
                        y3="3.33263934"
                        yFract="0.4987536"
                        z3="6.3066916"
                        zFract="0.27391064"/>
                  <atom elementType="O"
                        id="a41"
                        x3="3.85811128"
                        xFract="0.52329091"
                        y3="0.31074733"
                        yFract="0.04650559"
                        z3="11.29210258"
                        zFract="0.49043576"/>
                  <atom elementType="O"
                        id="a42"
                        x3="1.89121752"
                        xFract="0.66012147"
                        y3="5.54609315"
                        yFract="0.83001299"
                        z3="9.51245138"
                        zFract="0.41314239"/>
                  <atom elementType="O"
                        id="a43"
                        x3="3.85755549"
                        xFract="0.66664966"
                        y3="2.22753777"
                        yFract="0.33336715"
                        z3="9.32215685"
                        zFract="0.40487757"/>
                  <atom elementType="O"
                        id="a44"
                        x3="5.51771799"
                        xFract="0.95347223"
                        y3="3.18511164"
                        yFract="0.47667502"
                        z3="11.29243363"
                        zFract="0.49045014"/>
                  <atom elementType="O"
                        id="a45"
                        x3="0.00030166"
                        xFract="0.16997602"
                        y3="2.27101508"
                        yFract="0.33987385"
                        z3="9.51239412"
                        zFract="0.41313991"/>
                  <atom elementType="O"
                        id="a46"
                        x3="7.71535773"
                        xFract="0.99997147"
                        y3="0.00009783"
                        yFract="0.00001464"
                        z3="11.02567513"
                        zFract="0.47886435"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-1.89127018"
                        xFract="0.16990588"
                        y3="5.54637621"
                        yFract="0.83005535"
                        z3="9.51278381"
                        zFract="0.41315683"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="3.85754662"
                        xFract="0.66663329"
                        y3="2.22733435"
                        yFract="0.33333671"
                        z3="11.96098302"
                        zFract="0.5194864"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
               </bondArray>
               <formula concise="Ce16CuO31">
                  <atomArray count="16 1 31" elementType="Ce Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2801.3834000000047</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">389.0000</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">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Ce_h 03Mar2005|PAW_PBE O 08Apr2002|PAW_PBE Cu 05Jan2001</array>
                  <array dictRef="cc:atomType" size="3">Ce O Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">140.115 16.000 63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">12.000 6.000 11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 31 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                           xFract="0.16990618"
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                           yFract="0.83005592"
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                     <bond atomRefs2="a2 a22" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
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                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
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                           yFract="0.16666728"
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                           zFract="0.03479187"/>
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                           xFract="0.83333419"
                           y3="1.11366"
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                           z3="0.80107"
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                     <atom elementType="Ce"
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                           xFract="0.83333343"
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                           yFract="0.66666613"
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                           zFract="0.03479187"/>
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                           xFract="0.99920328"
                           y3="0.00507"
                           yFract="0.00075876"
                           z3="3.92637"
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                           x3="-1.92508"
                           xFract="-0.00011945"
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                           yFract="0.49876867"
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                           xFract="0.49968475"
                           y3="3.34349"
                           yFract="0.50037748"
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                           x3="3.86688"
                           xFract="0.50122624"
                           y3="0.00069"
                           yFract="0.00010326"
                           z3="3.90794"
                           zFract="0.16972867"/>
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                           xFract="0.66625327"
                           y3="2.22755"
                           yFract="0.33336898"
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                           yFract="0.83260458"
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                     <atom elementType="Ce"
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                           y3="5.56403"
                           yFract="0.83269737"
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                           zFract="0.30483789"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="-0.00137"
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                           y3="2.23713"
                           yFract="0.3348027"
                           z3="7.02299"
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                           y3="4.50376"
                           yFract="0.67402029"
                           z3="10.2687"
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                           y3="1.00253"
                           yFract="0.15003587"
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                           xFract="0.83675551"
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                           yFract="0.16328652"
                           z3="10.14911"
                           zFract="0.44079359"/>
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                           x3="3.93251"
                           xFract="0.84993168"
                           y3="4.54707"
                           yFract="0.68050194"
                           z3="10.11524"
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                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
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                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
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                           yFract="0.50000035"
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                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a29" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a9 a34" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                  <formula concise="Ce16CuO31">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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               <molecule id="calculation.position.4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="7.7075"
                           xFract="0.99928545"
                           y3="0.00454"
                           yFract="0.00067944"
                           z3="3.92773"
                           zFract="0.17058818"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="-1.92541"
                           xFract="-0.00009563"
                           y3="3.33363"
                           yFract="0.49890186"
                           z3="3.90764"
                           zFract="0.16971564"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="1.92535"
                           xFract="0.49971106"
                           y3="3.34327"
                           yFract="0.50034456"
                           z3="3.92362"
                           zFract="0.17040968"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="3.86594"
                           xFract="0.50109318"
                           y3="0.00054"
                           yFract="0.00008081"
                           z3="3.91003"
                           zFract="0.16981944"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="3.85483"
                           xFract="0.66629584"
                           y3="2.22753"
                           yFract="0.33336599"
                           z3="7.0088"
                           zFract="0.30440444"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91927"
                           xFract="0.66503136"
                           y3="5.56312"
                           yFract="0.83256118"
                           z3="7.02913"
                           zFract="0.3052874"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="-1.91902"
                           xFract="0.16760338"
                           y3="5.56367"
                           yFract="0.83264349"
                           z3="7.02639"
                           zFract="0.3051684"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="-0.00123"
                           xFract="0.16728459"
                           y3="2.2377"
                           yFract="0.33488801"
                           z3="7.03016"
                           zFract="0.30533214"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="-0.07544"
                           xFract="0.32685247"
                           y3="4.49868"
                           yFract="0.67326003"
                           z3="10.28184"
                           zFract="0.44655829"/>
                     <atom elementType="Ce"
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                           x3="1.88679"
                           xFract="0.32025423"
                           y3="1.01182"
                           yFract="0.15142619"
                           z3="10.12718"
                           zFract="0.43984113"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="5.8259"
                           xFract="0.83673099"
                           y3="1.09121"
                           yFract="0.16330748"
                           z3="10.15524"
                           zFract="0.44105983"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.92478"
                           xFract="0.84854221"
                           y3="4.54189"
                           yFract="0.67972672"
                           z3="10.12487"
                           zFract="0.43974081"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           id="a18"
                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
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                           id="a19"
                           x3="1.92891"
                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           id="a20"
                           x3="3.85782"
                           xFract="0.6666669"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
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                           yFract="0.0000"
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                           zFract="0.06899307"/>
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                           zFract="0.13582063"/>
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                           yFract="0.83246391"
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                           yFract="0.33323579"
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                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="-0.0000"
                           xFract="0.33333307"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="7.70969"
                           xFract="0.999478"
                           y3="0.00332"
                           yFract="0.00049686"
                           z3="3.93091"
                           zFract="0.17072629"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="-1.92617"
                           xFract="-0.00003848"
                           y3="3.33571"
                           yFract="0.49921315"
                           z3="3.91316"
                           zFract="0.16995538"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="1.92612"
                           xFract="0.49977195"
                           y3="3.34275"
                           yFract="0.50026674"
                           z3="3.92484"
                           zFract="0.17046266"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="3.86375"
                           xFract="0.50078315"
                           y3="0.00019"
                           yFract="0.00002843"
                           z3="3.91491"
                           zFract="0.17003139"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="3.85564"
                           xFract="0.66639633"
                           y3="2.22747"
                           yFract="0.33335701"
                           z3="7.02732"
                           zFract="0.30520879"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91827"
                           xFract="0.66485012"
                           y3="5.56243"
                           yFract="0.83245792"
                           z3="7.04615"
                           zFract="0.30602661"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="-1.91808"
                           xFract="0.1676616"
                           y3="5.56282"
                           yFract="0.83251629"
                           z3="7.04414"
                           zFract="0.30593932"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="-0.00091"
                           xFract="0.16742633"
                           y3="2.23904"
                           yFract="0.33508855"
                           z3="7.0469"
                           zFract="0.30605919"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="-0.05514"
                           xFract="0.32859452"
                           y3="4.4868"
                           yFract="0.6714821"
                           z3="10.3125"
                           zFract="0.4478899"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="1.88823"
                           xFract="0.32206315"
                           y3="1.0335"
                           yFract="0.15467076"
                           z3="10.14902"
                           zFract="0.44078968"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="5.82526"
                           xFract="0.83667124"
                           y3="1.09152"
                           yFract="0.16335387"
                           z3="10.16955"
                           zFract="0.44168134"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.90674"
                           xFract="0.84530017"
                           y3="4.52981"
                           yFract="0.67791886"
                           z3="10.14733"
                           zFract="0.44071628"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a19"
                           x3="1.92891"
                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a20"
                           x3="3.85782"
                           xFract="0.6666669"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a21"
                           x3="-1.92891"
                           xFract="-0.00000001"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a22"
                           x3="-0.0000"
                           xFract="0.16666653"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a24"
                           x3="-1.92891"
                           xFract="0.16666652"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a25"
                           x3="-0.00134"
                           xFract="0.16751502"
                           y3="2.24097"
                           yFract="0.33537738"
                           z3="4.71829"
                           zFract="0.20492358"/>
                     <atom elementType="O"
                           id="a26"
                           x3="1.92725"
                           xFract="0.33296752"
                           y3="1.11164"
                           yFract="0.16636497"
                           z3="3.13584"
                           zFract="0.13619501"/>
                     <atom elementType="O"
                           id="a27"
                           x3="-1.91682"
                           xFract="0.16768049"
                           y3="5.56089"
                           yFract="0.83222745"
                           z3="4.7338"
                           zFract="0.20559721"/>
                     <atom elementType="O"
                           id="a28"
                           x3="-0.00118"
                           xFract="0.33323625"
                           y3="4.45537"
                           yFract="0.66677838"
                           z3="3.12661"
                           zFract="0.13579414"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91621"
                           xFract="0.66458089"
                           y3="5.5624"
                           yFract="0.83245343"
                           z3="4.71551"
                           zFract="0.20480284"/>
                     <atom elementType="O"
                           id="a30"
                           x3="3.85884"
                           xFract="0.8336557"
                           y3="4.45716"
                           yFract="0.66704626"
                           z3="3.13487"
                           zFract="0.13615288"/>
                     <atom elementType="O"
                           id="a31"
                           x3="3.85913"
                           xFract="0.66680226"
                           y3="2.22685"
                           yFract="0.33326422"
                           z3="4.71037"
                           zFract="0.2045796"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78869"
                           xFract="0.8335321"
                           y3="1.11291"
                           yFract="0.16655504"
                           z3="3.14425"
                           zFract="0.13656027"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.87224"
                           xFract="0.83852326"
                           y3="4.4990"
                           yFract="0.67330792"
                           z3="7.94332"
                           zFract="0.34499227"/>
                     <atom elementType="O"
                           id="a34"
                           x3="5.76442"
                           xFract="0.99690641"
                           y3="3.33826"
                           yFract="0.49959478"
                           z3="6.31286"
                           zFract="0.27417855"/>
                     <atom elementType="O"
                           id="a35"
                           x3="5.81956"
                           xFract="0.83629765"
                           y3="1.0964"
                           yFract="0.1640842"
                           z3="7.94759"
                           zFract="0.34517773"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.01616"
                           xFract="0.00162752"
                           y3="-0.00624"
                           yFract="-0.00093386"
                           z3="6.28196"
                           zFract="0.27283651"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.89312"
                           xFract="0.32636578"
                           y3="1.08253"
                           yFract="0.16200845"
                           z3="7.94144"
                           zFract="0.34491062"/>
                     <atom elementType="O"
                           id="a38"
                           x3="3.84307"
                           xFract="0.4998621"
                           y3="0.0237"
                           yFract="0.00354688"
                           z3="6.31176"
                           zFract="0.27413077"/>
                     <atom elementType="O"
                           id="a39"
                           x3="-0.01648"
                           xFract="0.33167305"
                           y3="4.46098"
                           yFract="0.66761795"
                           z3="7.92252"
                           zFract="0.34408889"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.95703"
                           xFract="0.50232493"
                           y3="3.32333"
                           yFract="0.49736039"
                           z3="6.30882"
                           zFract="0.27400308"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.85065"
                           xFract="0.52143287"
                           y3="0.29884"
                           yFract="0.04472357"
                           z3="11.29842"
                           zFract="0.49071013"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.86704"
                           xFract="0.65440532"
                           y3="5.51158"
                           yFract="0.82484785"
                           z3="9.57455"
                           zFract="0.41583945"/>
                     <atom elementType="O"
                           id="a43"
                           x3="3.83634"
                           xFract="0.66480184"
                           y3="2.23959"
                           yFract="0.33517086"
                           z3="9.37554"
                           zFract="0.40719609"/>
                     <atom elementType="O"
                           id="a44"
                           x3="5.52418"
                           xFract="0.95521879"
                           y3="3.19726"
                           yFract="0.47849311"
                           z3="11.2989"
                           zFract="0.49073098"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.01817"
                           xFract="0.1751754"
                           y3="2.30955"
                           yFract="0.34564088"
                           z3="9.57239"
                           zFract="0.41574563"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0001"
                           xFract="0.00001072"
                           y3="-0.00003"
                           yFract="-0.00000449"
                           z3="11.02906"
                           zFract="0.47901136"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-1.87005"
                           xFract="0.17176074"
                           y3="5.53441"
                           yFract="0.82826452"
                           z3="9.55645"
                           zFract="0.41505333"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="3.87516"
                           xFract="0.66815103"
                           y3="2.21711"
                           yFract="0.33180656"
                           z3="11.97365"
                           zFract="0.52003655"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a22" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a30" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a29" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a9 a34" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           yFract="0.49959777"
                           z3="3.93385"
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                           yFract="0.00001497"
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                           yFract="0.83240105"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                     <bond atomRefs2="a10 a16" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
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                     <bond atomRefs2="a15 a48" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a15 a43" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
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                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           xFract="0.33333307"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
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                           zFract="0.03479187"/>
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                           x3="0.00239"
                           xFract="0.00015561"
                           y3="-0.00206"
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                           xFract="-0.00025116"
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                           yFract="0.50023681"
                           z3="3.92565"
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                           x3="1.93191"
                           xFract="0.50030238"
                           y3="3.33981"
                           yFract="0.49982675"
                           z3="3.92281"
                           zFract="0.1703745"/>
                     <atom elementType="Ce"
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                           xFract="0.49978899"
                           y3="0.00154"
                           yFract="0.00023047"
                           z3="3.92393"
                           zFract="0.17042314"/>
                     <atom elementType="Ce"
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                           x3="3.84955"
                           xFract="0.6659677"
                           y3="2.23229"
                           yFract="0.33407836"
                           z3="7.1229"
                           zFract="0.30936"/>
                     <atom elementType="Ce"
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                           x3="1.91858"
                           xFract="0.66427147"
                           y3="5.55416"
                           yFract="0.83122025"
                           z3="7.10699"
                           zFract="0.308669"/>
                     <atom elementType="Ce"
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                           x3="-1.91976"
                           xFract="0.16746107"
                           y3="5.56305"
                           yFract="0.83255071"
                           z3="7.06242"
                           zFract="0.30673325"/>
                     <atom elementType="Ce"
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                           x3="0.00603"
                           xFract="0.1685877"
                           y3="2.24254"
                           yFract="0.33561235"
                           z3="7.10733"
                           zFract="0.30868377"/>
                     <atom elementType="Ce"
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                           y3="4.52462"
                           yFract="0.67714214"
                           z3="10.30254"
                           zFract="0.44745732"/>
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                           xFract="0.31779511"
                           y3="0.98708"
                           yFract="0.14772367"
                           z3="10.19064"
                           zFract="0.44259731"/>
                     <atom elementType="Ce"
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                           x3="5.84649"
                           xFract="0.83846948"
                           y3="1.07878"
                           yFract="0.16144724"
                           z3="10.21911"
                           zFract="0.44383381"/>
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                           xFract="0.85233549"
                           y3="4.55957"
                           yFract="0.68237266"
                           z3="10.19399"
                           zFract="0.44274281"/>
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                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a14 a48" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
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                           z3="0.80107"
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                           xFract="0.83333343"
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                           yFract="0.66666613"
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                           yFract="0.49955138"
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                           yFract="0.50025028"
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                           xFract="0.50079038"
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                           yFract="0.00057169"
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                           yFract="0.33410679"
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                           y3="5.56381"
                           yFract="0.83266445"
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                           x3="0.00721"
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                           yFract="0.33595805"
                           z3="7.09193"
                           zFract="0.30801492"/>
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                           y3="1.0167"
                           yFract="0.15215652"
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                           yFract="0.16009284"
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                           xFract="0.84752852"
                           y3="4.5453"
                           yFract="0.68023705"
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                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="3.17179"
                           yFract="0.47468134"
                           z3="11.39345"
                           zFract="0.49483745"/>
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                           x3="0.00553"
                           xFract="0.17645623"
                           y3="2.34856"
                           yFract="0.35147901"
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                           y3="0.05602"
                           yFract="0.0083838"
                           z3="11.06871"
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                           x3="-1.87872"
                           xFract="0.17078596"
                           y3="5.5364"
                           yFract="0.82856234"
                           z3="9.45336"
                           zFract="0.41057595"/>
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                           x3="4.05529"
                           xFract="0.68361768"
                           y3="2.11181"
                           yFract="0.31604766"
                           z3="12.00381"
                           zFract="0.52134645"/>
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                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a22" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a30" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a25" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a7 a40" order="S"/>
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                     <bond atomRefs2="a7 a29" order="S"/>
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                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           x3="-0.0000"
                           xFract="0.33333307"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="-0.00544"
                           xFract="-0.00090934"
                           y3="-0.00273"
                           yFract="-0.00040856"
                           z3="3.92616"
                           zFract="0.17051999"/>
                     <atom elementType="Ce"
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                           x3="-1.93488"
                           xFract="-0.00109553"
                           y3="3.33667"
                           yFract="0.49935682"
                           z3="3.91968"
                           zFract="0.17023856"/>
                     <atom elementType="Ce"
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                           x3="1.93501"
                           xFract="0.50097579"
                           y3="3.34344"
                           yFract="0.50037"
                           z3="3.91822"
                           zFract="0.17017514"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="3.86353"
                           xFract="0.50107491"
                           y3="0.00447"
                           yFract="0.00066897"
                           z3="3.92517"
                           zFract="0.170477"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="3.84742"
                           xFract="0.66571034"
                           y3="2.23254"
                           yFract="0.33411577"
                           z3="7.10846"
                           zFract="0.30873285"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91701"
                           xFract="0.66399091"
                           y3="5.55313"
                           yFract="0.83106611"
                           z3="7.08793"
                           zFract="0.30784119"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="-1.92155"
                           xFract="0.16730166"
                           y3="5.56402"
                           yFract="0.83269587"
                           z3="7.0086"
                           zFract="0.30439575"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="0.00754"
                           xFract="0.1690049"
                           y3="2.2455"
                           yFract="0.33605533"
                           z3="7.08756"
                           zFract="0.30782512"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="-0.09519"
                           xFract="0.32565236"
                           y3="4.51685"
                           yFract="0.6759793"
                           z3="10.31901"
                           zFract="0.44817265"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="1.88308"
                           xFract="0.32076861"
                           y3="1.02512"
                           yFract="0.15341663"
                           z3="10.19845"
                           zFract="0.44293651"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="5.85757"
                           xFract="0.83903602"
                           y3="1.06716"
                           yFract="0.15970822"
                           z3="10.2136"
                           zFract="0.4435945"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.9068"
                           xFract="0.84616324"
                           y3="4.54124"
                           yFract="0.67962944"
                           z3="10.1964"
                           zFract="0.44284748"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           id="a18"
                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
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                           id="a19"
                           x3="1.92891"
                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           yFract="0.33333307"
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                           yFract="0.0000"
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                           zFract="0.06899307"/>
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                           yFract="0.3352397"
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                           xFract="0.33256551"
                           y3="1.11013"
                           yFract="0.16613899"
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                           y3="5.56308"
                           yFract="0.8325552"
                           z3="4.71877"
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                           xFract="0.52519262"
                           y3="0.31337"
                           yFract="0.04689809"
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                           yFract="0.3370715"
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                           xFract="0.95296862"
                           y3="3.17119"
                           yFract="0.47459154"
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                           yFract="0.35171098"
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                           yFract="0.00913059"
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                           yFract="0.82893798"
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                           xFract="0.68516876"
                           y3="2.1015"
                           yFract="0.31450469"
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                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a30" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a25" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a29" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a9 a34" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
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                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
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                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
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                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
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                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
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                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                  <formula concise="Ce16CuO31">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           xFract="0.33333382"
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                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="-0.00906"
                           xFract="-0.00080982"
                           y3="0.00487"
                           yFract="0.00072883"
                           z3="3.93705"
                           zFract="0.17099296"/>
                     <atom elementType="Ce"
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                           x3="-1.9289"
                           xFract="-0.00080387"
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                           yFract="0.49839004"
                           z3="3.92897"
                           zFract="0.17064204"/>
                     <atom elementType="Ce"
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                           x3="1.92893"
                           xFract="0.50002465"
                           y3="3.34126"
                           yFract="0.50004375"
                           z3="3.93067"
                           zFract="0.17071587"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="3.86713"
                           xFract="0.50160285"
                           y3="0.00529"
                           yFract="0.00079169"
                           z3="3.93162"
                           zFract="0.17075713"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="3.84627"
                           xFract="0.66566156"
                           y3="2.23388"
                           yFract="0.33431631"
                           z3="7.1024"
                           zFract="0.30846965"/>
                     <atom elementType="Ce"
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                           x3="1.9158"
                           xFract="0.66384157"
                           y3="5.55323"
                           yFract="0.83108107"
                           z3="7.08261"
                           zFract="0.30761013"/>
                     <atom elementType="Ce"
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                           x3="-1.92486"
                           xFract="0.16695123"
                           y3="5.56507"
                           yFract="0.83285301"
                           z3="7.01256"
                           zFract="0.30456774"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="0.00639"
                           xFract="0.16898306"
                           y3="2.2472"
                           yFract="0.33630975"
                           z3="7.08156"
                           zFract="0.30756453"/>
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                           x3="-0.1099"
                           xFract="0.32405564"
                           y3="4.52099"
                           yFract="0.67659888"
                           z3="10.31769"
                           zFract="0.44811532"/>
                     <atom elementType="Ce"
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                           x3="1.87917"
                           xFract="0.32076844"
                           y3="1.03189"
                           yFract="0.15442981"
                           z3="10.18339"
                           zFract="0.44228243"/>
                     <atom elementType="Ce"
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                           x3="5.8669"
                           xFract="0.84021906"
                           y3="1.06681"
                           yFract="0.15965584"
                           z3="10.19785"
                           zFract="0.44291045"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.90299"
                           xFract="0.84540529"
                           y3="4.53771"
                           yFract="0.67910115"
                           z3="10.18295"
                           zFract="0.44226332"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
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                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           yFract="0.0000"
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                           yFract="0.832422"
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                           z3="9.44067"
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                           y3="2.07187"
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                     <bond atomRefs2="a9 a34" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
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                     <bond atomRefs2="a9 a16" order="S"/>
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                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
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                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
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                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a48" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           z3="0.80107"
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                           z3="0.80107"
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                           yFract="0.66666613"
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                           y3="0.00906"
                           yFract="0.00135589"
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                           zFract="0.17125442"/>
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                           yFract="0.49785576"
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                           yFract="0.49986266"
                           z3="3.93755"
                           zFract="0.17101468"/>
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                           x3="3.86912"
                           xFract="0.50189444"
                           y3="0.00574"
                           yFract="0.00085903"
                           z3="3.93519"
                           zFract="0.17091218"/>
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                           xFract="0.66563399"
                           y3="2.23462"
                           yFract="0.33442706"
                           z3="7.09905"
                           zFract="0.30832415"/>
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                           y3="5.55328"
                           yFract="0.83108856"
                           z3="7.07967"
                           zFract="0.30748245"/>
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                           x3="-1.92669"
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                           y3="5.56564"
                           yFract="0.83293832"
                           z3="7.01475"
                           zFract="0.30466286"/>
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                           xFract="0.168971"
                           y3="2.24813"
                           yFract="0.33644893"
                           z3="7.07825"
                           zFract="0.30742077"/>
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                           x3="-0.11803"
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                           y3="4.52328"
                           yFract="0.6769416"
                           z3="10.31695"
                           zFract="0.44808318"/>
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                           xFract="0.32076834"
                           y3="1.03563"
                           yFract="0.15498953"
                           z3="10.17507"
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                           xFract="0.84087287"
                           y3="1.06661"
                           yFract="0.15962591"
                           z3="10.18915"
                           zFract="0.4425326"/>
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                           x3="3.90088"
                           xFract="0.8449859"
                           y3="4.53576"
                           yFract="0.67880932"
                           z3="10.17552"
                           zFract="0.44194062"/>
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                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
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                           y3="5.56828"
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                           z3="0.0136"
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                           yFract="0.50000035"
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="-0.0000"
                           xFract="0.33333307"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="-0.00695"
                           xFract="-0.00031935"
                           y3="0.00777"
                           yFract="0.00116284"
                           z3="3.9305"
                           zFract="0.17070849"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="-1.92572"
                           xFract="-0.00037226"
                           y3="3.33047"
                           yFract="0.49842895"
                           z3="3.92369"
                           zFract="0.17041272"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="1.9255"
                           xFract="0.49939228"
                           y3="3.33875"
                           yFract="0.49966811"
                           z3="3.92862"
                           zFract="0.17062684"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="3.86465"
                           xFract="0.50123354"
                           y3="0.00465"
                           yFract="0.00069591"
                           z3="3.92146"
                           zFract="0.17031586"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="3.84454"
                           xFract="0.66554659"
                           y3="2.23534"
                           yFract="0.33453481"
                           z3="7.0982"
                           zFract="0.30828724"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.91028"
                           xFract="0.66319049"
                           y3="5.55409"
                           yFract="0.83120978"
                           z3="7.07952"
                           zFract="0.30747593"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="-1.92849"
                           xFract="0.16663341"
                           y3="5.56711"
                           yFract="0.83315832"
                           z3="7.02568"
                           zFract="0.30513757"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="0.00234"
                           xFract="0.16875522"
                           y3="2.25117"
                           yFract="0.33690389"
                           z3="7.08031"
                           zFract="0.30751024"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="-0.14392"
                           xFract="0.32072319"
                           y3="4.53538"
                           yFract="0.67875245"
                           z3="10.32292"
                           zFract="0.44834246"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="1.87821"
                           xFract="0.32101965"
                           y3="1.03691"
                           yFract="0.15518109"
                           z3="10.17594"
                           zFract="0.44195886"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="5.87459"
                           xFract="0.84130778"
                           y3="1.06804"
                           yFract="0.15983992"
                           z3="10.19438"
                           zFract="0.44275975"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.90285"
                           xFract="0.84503545"
                           y3="4.53301"
                           yFract="0.67839776"
                           z3="10.17942"
                           zFract="0.44211001"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a19"
                           x3="1.92891"
                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a20"
                           x3="3.85782"
                           xFract="0.6666669"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a21"
                           x3="-1.92891"
                           xFract="-0.00000001"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a22"
                           x3="-0.0000"
                           xFract="0.16666653"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a24"
                           x3="-1.92891"
                           xFract="0.16666652"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a25"
                           x3="0.00384"
                           xFract="0.1683742"
                           y3="2.24348"
                           yFract="0.33575302"
                           z3="4.72545"
                           zFract="0.20523456"/>
                     <atom elementType="O"
                           id="a26"
                           x3="1.92496"
                           xFract="0.33280167"
                           y3="1.11339"
                           yFract="0.16662687"
                           z3="3.13082"
                           zFract="0.13597699"/>
                     <atom elementType="O"
                           id="a27"
                           x3="-1.91995"
                           xFract="0.16725611"
                           y3="5.56064"
                           yFract="0.83219003"
                           z3="4.69779"
                           zFract="0.20403323"/>
                     <atom elementType="O"
                           id="a28"
                           x3="0.00061"
                           xFract="0.33326172"
                           y3="4.45261"
                           yFract="0.66636532"
                           z3="3.12548"
                           zFract="0.13574506"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91817"
                           xFract="0.66435976"
                           y3="5.55605"
                           yFract="0.83150311"
                           z3="4.71846"
                           zFract="0.20493097"/>
                     <atom elementType="O"
                           id="a30"
                           x3="3.85737"
                           xFract="0.83348463"
                           y3="4.45742"
                           yFract="0.66708517"
                           z3="3.13098"
                           zFract="0.13598394"/>
                     <atom elementType="O"
                           id="a31"
                           x3="3.85424"
                           xFract="0.66656957"
                           y3="2.23221"
                           yFract="0.33406639"
                           z3="4.71255"
                           zFract="0.20467429"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.79083"
                           xFract="0.83380347"
                           y3="1.11283"
                           yFract="0.16654307"
                           z3="3.1294"
                           zFract="0.13591531"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.8512"
                           xFract="0.83700406"
                           y3="4.51514"
                           yFract="0.67572339"
                           z3="7.81293"
                           zFract="0.33932921"/>
                     <atom elementType="O"
                           id="a34"
                           x3="5.78011"
                           xFract="0.99656189"
                           y3="3.30648"
                           yFract="0.49483867"
                           z3="6.29392"
                           zFract="0.27335595"/>
                     <atom elementType="O"
                           id="a35"
                           x3="5.84884"
                           xFract="0.83910704"
                           y3="1.08323"
                           yFract="0.16211321"
                           z3="7.92862"
                           zFract="0.34435383"/>
                     <atom elementType="O"
                           id="a36"
                           x3="-0.03056"
                           xFract="-0.00241932"
                           y3="0.0206"
                           yFract="0.00308294"
                           z3="6.24123"
                           zFract="0.27106753"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.86936"
                           xFract="0.32394855"
                           y3="1.09138"
                           yFract="0.16333292"
                           z3="7.81115"
                           zFract="0.3392519"/>
                     <atom elementType="O"
                           id="a38"
                           x3="3.88073"
                           xFract="0.50484861"
                           y3="0.02511"
                           yFract="0.00375789"
                           z3="6.29289"
                           zFract="0.27331121"/>
                     <atom elementType="O"
                           id="a39"
                           x3="-0.01291"
                           xFract="0.33192324"
                           y3="4.45814"
                           yFract="0.66719293"
                           z3="7.8184"
                           zFract="0.33956678"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.93082"
                           xFract="0.49985805"
                           y3="3.33576"
                           yFract="0.49922063"
                           z3="6.30808"
                           zFract="0.27397094"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.8503"
                           xFract="0.51921374"
                           y3="0.26979"
                           yFract="0.04037603"
                           z3="11.45874"
                           zFract="0.49767311"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.8187"
                           xFract="0.6473881"
                           y3="5.50153"
                           yFract="0.82334379"
                           z3="9.56151"
                           zFract="0.4152731"/>
                     <atom elementType="O"
                           id="a43"
                           x3="3.80962"
                           xFract="0.66235267"
                           y3="2.25314"
                           yFract="0.33719871"
                           z3="9.36522"
                           zFract="0.40674788"/>
                     <atom elementType="O"
                           id="a44"
                           x3="5.54683"
                           xFract="0.95916532"
                           y3="3.21077"
                           yFract="0.48051498"
                           z3="11.46013"
                           zFract="0.49773348"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.00353"
                           xFract="0.17684728"
                           y3="2.35725"
                           yFract="0.35277953"
                           z3="9.55646"
                           zFract="0.41505377"/>
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                           id="a46"
                           x3="-0.13014"
                           xFract="-0.0111696"
                           y3="0.07614"
                           yFract="0.0113949"
                           z3="11.10755"
                           zFract="0.48242032"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-1.90554"
                           xFract="0.16884613"
                           y3="5.55693"
                           yFract="0.8316348"
                           z3="9.43654"
                           zFract="0.40984543"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="4.21956"
                           xFract="0.69780624"
                           y3="2.0169"
                           yFract="0.30184369"
                           z3="12.10004"
                           zFract="0.52552589"/>
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                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a22" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a30" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a25" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a29" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a34" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="-0.0000"
                           xFract="0.33333307"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a3"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a11 a47" order="S"/>
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                     <bond atomRefs2="a14 a46" order="S"/>
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                     <bond atomRefs2="a15 a48" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
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                           yFract="0.16666728"
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                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           xFract="0.83333343"
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                           yFract="0.66666613"
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                           x3="-0.00274"
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                           y3="-0.00047"
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                           x3="-1.93251"
                           xFract="-0.00063945"
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                           yFract="0.49965464"
                           z3="3.92095"
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                           x3="1.93182"
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                           y3="3.34117"
                           yFract="0.50003028"
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                     <atom elementType="Ce"
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                           xFract="0.5004633"
                           y3="0.00345"
                           yFract="0.00051632"
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                           zFract="0.17020251"/>
                     <atom elementType="Ce"
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                           x3="3.84325"
                           xFract="0.66541083"
                           y3="2.23576"
                           yFract="0.33459767"
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                           xFract="0.66259299"
                           y3="5.55648"
                           yFract="0.83156746"
                           z3="7.07034"
                           zFract="0.30707723"/>
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                           x3="-1.93263"
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                           y3="5.57068"
                           yFract="0.83369259"
                           z3="7.01531"
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                     <atom elementType="Ce"
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                           x3="-0.0025"
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                           y3="2.25392"
                           yFract="0.33731545"
                           z3="7.07288"
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                           yFract="0.68059922"
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                           yFract="0.15717003"
                           z3="10.19125"
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                           xFract="0.84113073"
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                           yFract="0.15907367"
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                           yFract="0.0000"
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           xFract="0.33333307"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
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                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
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                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           x3="3.85782"
                           xFract="0.83333343"
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                           yFract="0.66666613"
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                           zFract="0.03479187"/>
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                           xFract="-0.00067007"
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                           xFract="-0.00067018"
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                           yFract="0.49904105"
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                           xFract="0.50002058"
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                           yFract="0.50007967"
                           z3="3.92784"
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                           xFract="0.50098123"
                           y3="0.00424"
                           yFract="0.00063455"
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                           x3="3.84038"
                           xFract="0.66517804"
                           y3="2.23762"
                           yFract="0.33487603"
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                           xFract="0.66255453"
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                           yFract="0.83121576"
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                           y3="5.57296"
                           yFract="0.83403381"
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                           zFract="0.30492779"/>
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                           y3="2.25488"
                           yFract="0.33745912"
                           z3="7.07302"
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                           y3="1.05171"
                           yFract="0.15739602"
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                           xFract="0.84117509"
                           y3="1.06017"
                           yFract="0.15866212"
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                           xFract="0.84275313"
                           y3="4.52416"
                           yFract="0.6770733"
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                           xFract="0.50000037"
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                           yFract="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           yFract="0.66666613"
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                           xFract="0.83333419"
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                           z3="0.80107"
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                           xFract="0.83333343"
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                           yFract="0.66666613"
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                           yFract="0.49895424"
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                           yFract="0.50008715"
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                           xFract="0.50105426"
                           y3="0.00435"
                           yFract="0.00065101"
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                           zFract="0.17042053"/>
                     <atom elementType="Ce"
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                           y3="2.23789"
                           yFract="0.33491644"
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                           xFract="0.66254798"
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                           yFract="0.83116638"
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                           yFract="0.8340832"
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                           y3="2.25501"
                           yFract="0.33747857"
                           z3="7.07304"
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                           y3="1.05192"
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                           z3="10.19793"
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                           xFract="0.84271912"
                           y3="4.5240"
                           yFract="0.67704935"
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                           yFract="0.0000"
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                     <bond atomRefs2="a14 a45" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
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                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
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                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           yFract="0.66666613"
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                           yFract="0.49901411"
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                           yFract="0.50003028"
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                           xFract="0.50092569"
                           y3="0.00497"
                           yFract="0.0007438"
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                           xFract="0.66505941"
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                           yFract="0.33492392"
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                           zFract="0.30817127"/>
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                           yFract="0.83102121"
                           z3="7.07468"
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                           y3="5.57466"
                           yFract="0.83428823"
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                           zFract="0.30503898"/>
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                           xFract="0.16908492"
                           y3="2.25833"
                           yFract="0.33797543"
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                           y3="4.55098"
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                           yFract="0.15724636"
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                           xFract="0.84124419"
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                           yFract="0.1586681"
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                           xFract="0.84286622"
                           y3="4.5229"
                           yFract="0.67688473"
                           z3="10.20406"
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                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="5.56712"
                           yFract="0.83315981"
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                           zFract="0.41062416"/>
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                           xFract="0.70977877"
                           y3="1.94115"
                           yFract="0.29050715"
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                     <bond atomRefs2="a2 a5" order="S"/>
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                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           yFract="0.66666613"
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                           yFract="0.16666728"
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                           xFract="0.83333419"
                           y3="1.11366"
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                           z3="0.80107"
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                     <atom elementType="Ce"
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                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
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                           zFract="0.03479187"/>
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                           xFract="-0.00065948"
                           y3="0.00584"
                           yFract="0.000874"
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                           yFract="0.4990156"
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                           yFract="0.50002878"
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                           xFract="0.50092255"
                           y3="0.00498"
                           yFract="0.00074529"
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                           zFract="0.17023291"/>
                     <atom elementType="Ce"
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                           x3="3.83927"
                           xFract="0.66505812"
                           y3="2.23794"
                           yFract="0.33492392"
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                           yFract="0.83101822"
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                           zFract="0.30726659"/>
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                           yFract="0.83429272"
                           z3="7.02345"
                           zFract="0.30504071"/>
                     <atom elementType="Ce"
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                           y3="2.2584"
                           yFract="0.33798591"
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                           y3="4.5510"
                           yFract="0.6810901"
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                           xFract="0.32330723"
                           y3="1.05068"
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                           x3="5.87862"
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                           y3="1.06022"
                           yFract="0.1586696"
                           z3="10.17424"
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                           x3="3.89199"
                           xFract="0.84286916"
                           y3="4.52287"
                           yFract="0.67688024"
                           z3="10.20421"
                           zFract="0.44318668"/>
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                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a25" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a29" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a34" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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               <molecule id="calculation.position.23">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           x3="-0.00679"
                           xFract="-0.00059344"
                           y3="0.00383"
                           yFract="0.00057319"
                           z3="3.92471"
                           zFract="0.17045702"/>
                     <atom elementType="Ce"
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                           x3="-1.93374"
                           xFract="-0.00087744"
                           y3="3.33761"
                           yFract="0.4994975"
                           z3="3.92035"
                           zFract="0.17026765"/>
                     <atom elementType="Ce"
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                           x3="1.92835"
                           xFract="0.49997118"
                           y3="3.34155"
                           yFract="0.50008715"
                           z3="3.9155"
                           zFract="0.17005701"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="3.85872"
                           xFract="0.50054054"
                           y3="0.00566"
                           yFract="0.00084706"
                           z3="3.92176"
                           zFract="0.17032889"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="3.8396"
                           xFract="0.66508293"
                           y3="2.2377"
                           yFract="0.33488801"
                           z3="7.09729"
                           zFract="0.30824771"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89955"
                           xFract="0.66175417"
                           y3="5.55348"
                           yFract="0.83111849"
                           z3="7.0752"
                           zFract="0.30728831"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="-1.94119"
                           xFract="0.16561222"
                           y3="5.57546"
                           yFract="0.83440795"
                           z3="7.0243"
                           zFract="0.30507763"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="-0.00137"
                           xFract="0.16898076"
                           y3="2.26061"
                           yFract="0.33831665"
                           z3="7.07508"
                           zFract="0.30728309"/>
                     <atom elementType="Ce"
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                           x3="-0.1638"
                           xFract="0.31920917"
                           y3="4.54958"
                           yFract="0.68087758"
                           z3="10.35676"
                           zFract="0.44981219"/>
                     <atom elementType="Ce"
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                           x3="1.88786"
                           xFract="0.32332245"
                           y3="1.05097"
                           yFract="0.15728527"
                           z3="10.21268"
                           zFract="0.44355455"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="5.87672"
                           xFract="0.84114909"
                           y3="1.06223"
                           yFract="0.15897041"
                           z3="10.17443"
                           zFract="0.44189328"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.89141"
                           xFract="0.84266752"
                           y3="4.52118"
                           yFract="0.67662732"
                           z3="10.21187"
                           zFract="0.44351937"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
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                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           x3="3.85782"
                           xFract="0.6666669"
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                           yFract="0.33333307"
                           z3="0.0136"
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                           yFract="0.0000"
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                           yFract="0.48175863"
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                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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               <molecule id="calculation.position.24">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           x3="-0.00609"
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                           y3="0.0030"
                           yFract="0.00044897"
                           z3="3.92596"
                           zFract="0.17051131"/>
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                           yFract="0.49969654"
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                           zFract="0.17030935"/>
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                           x3="1.92892"
                           xFract="0.50005703"
                           y3="3.34171"
                           yFract="0.50011109"
                           z3="3.91544"
                           zFract="0.1700544"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="3.85733"
                           xFract="0.50038134"
                           y3="0.00594"
                           yFract="0.00088896"
                           z3="3.92268"
                           zFract="0.17036885"/>
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                           x3="3.83974"
                           xFract="0.66509434"
                           y3="2.23761"
                           yFract="0.33487454"
                           z3="7.09798"
                           zFract="0.30827768"/>
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                           x3="1.89828"
                           xFract="0.66160977"
                           y3="5.55375"
                           yFract="0.83115889"
                           z3="7.07541"
                           zFract="0.30729743"/>
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                           x3="-1.94176"
                           xFract="0.16556229"
                           y3="5.57578"
                           yFract="0.83445584"
                           z3="7.02464"
                           zFract="0.3050924"/>
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                           id="a12"
                           x3="-0.00226"
                           xFract="0.16893351"
                           y3="2.26152"
                           yFract="0.33845284"
                           z3="7.07597"
                           zFract="0.30732175"/>
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                           x3="-0.16326"
                           xFract="0.31923501"
                           y3="4.54899"
                           yFract="0.68078929"
                           z3="10.35901"
                           zFract="0.44990991"/>
                     <atom elementType="Ce"
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                           xFract="0.32333013"
                           y3="1.05109"
                           yFract="0.15730323"
                           z3="10.21539"
                           zFract="0.44367225"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="5.87593"
                           xFract="0.8411088"
                           y3="1.06306"
                           yFract="0.15909463"
                           z3="10.1745"
                           zFract="0.44189632"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.89117"
                           xFract="0.84258404"
                           y3="4.52048"
                           yFract="0.67652256"
                           z3="10.21504"
                           zFract="0.44365705"/>
                     <atom elementType="O"
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                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
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                           x3="1.92891"
                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           x3="3.85782"
                           xFract="0.6666669"
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                           yFract="0.0000"
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                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="-0.0000"
                           xFract="0.33333307"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="-0.00824"
                           xFract="-0.00072525"
                           y3="0.00458"
                           yFract="0.00068543"
                           z3="3.92801"
                           zFract="0.17060034"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="-1.93588"
                           xFract="-0.00113534"
                           y3="3.33787"
                           yFract="0.49953641"
                           z3="3.92162"
                           zFract="0.17032281"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="1.92708"
                           xFract="0.49987392"
                           y3="3.34245"
                           yFract="0.50022184"
                           z3="3.91874"
                           zFract="0.17019773"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="3.85756"
                           xFract="0.50052265"
                           y3="0.00743"
                           yFract="0.00111195"
                           z3="3.92132"
                           zFract="0.17030978"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="3.83779"
                           xFract="0.66495535"
                           y3="2.23913"
                           yFract="0.33510202"
                           z3="7.09871"
                           zFract="0.30830939"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89729"
                           xFract="0.66142309"
                           y3="5.55297"
                           yFract="0.83104216"
                           z3="7.07602"
                           zFract="0.30732392"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="-1.94537"
                           xFract="0.16522835"
                           y3="5.57757"
                           yFract="0.83472373"
                           z3="7.03048"
                           zFract="0.30534604"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="-0.00267"
                           xFract="0.16896642"
                           y3="2.26267"
                           yFract="0.33862495"
                           z3="7.07678"
                           zFract="0.30735693"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="-0.16019"
                           xFract="0.31948774"
                           y3="4.54705"
                           yFract="0.68049895"
                           z3="10.36396"
                           zFract="0.4501249"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="1.88829"
                           xFract="0.3234358"
                           y3="1.05174"
                           yFract="0.15740051"
                           z3="10.21882"
                           zFract="0.44382122"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="5.87458"
                           xFract="0.84100866"
                           y3="1.06406"
                           yFract="0.15924428"
                           z3="10.17104"
                           zFract="0.44174605"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.89058"
                           xFract="0.84239832"
                           y3="4.51902"
                           yFract="0.67630406"
                           z3="10.21961"
                           zFract="0.44385553"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a19"
                           x3="1.92891"
                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a20"
                           x3="3.85782"
                           xFract="0.6666669"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a21"
                           x3="-1.92891"
                           xFract="-0.00000001"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a22"
                           x3="-0.0000"
                           xFract="0.16666653"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a24"
                           x3="-1.92891"
                           xFract="0.16666652"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a25"
                           x3="-0.00008"
                           xFract="0.16824253"
                           y3="2.24851"
                           yFract="0.3365058"
                           z3="4.71158"
                           zFract="0.20463216"/>
                     <atom elementType="O"
                           id="a26"
                           x3="1.92173"
                           xFract="0.33221168"
                           y3="1.1111"
                           yFract="0.16628416"
                           z3="3.12234"
                           zFract="0.13560868"/>
                     <atom elementType="O"
                           id="a27"
                           x3="-1.92374"
                           xFract="0.16708966"
                           y3="5.56498"
                           yFract="0.83283955"
                           z3="4.71094"
                           zFract="0.20460436"/>
                     <atom elementType="O"
                           id="a28"
                           x3="-0.00532"
                           xFract="0.33282988"
                           y3="4.45711"
                           yFract="0.66703878"
                           z3="3.11472"
                           zFract="0.13527774"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.91129"
                           xFract="0.66355786"
                           y3="5.55725"
                           yFract="0.8316827"
                           z3="4.71226"
                           zFract="0.20466169"/>
                     <atom elementType="O"
                           id="a30"
                           x3="3.85715"
                           xFract="0.83377713"
                           y3="4.46171"
                           yFract="0.6677272"
                           z3="3.12366"
                           zFract="0.13566601"/>
                     <atom elementType="O"
                           id="a31"
                           x3="3.84503"
                           xFract="0.66560636"
                           y3="2.23529"
                           yFract="0.33452733"
                           z3="4.69861"
                           zFract="0.20406885"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78848"
                           xFract="0.83354753"
                           y3="1.11348"
                           yFract="0.16664034"
                           z3="3.12432"
                           zFract="0.13569468"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84033"
                           xFract="0.83533558"
                           y3="4.51167"
                           yFract="0.67520408"
                           z3="7.83663"
                           zFract="0.34035854"/>
                     <atom elementType="O"
                           id="a34"
                           x3="5.75905"
                           xFract="0.99455072"
                           y3="3.31608"
                           yFract="0.49627538"
                           z3="6.29151"
                           zFract="0.27325128"/>
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                           id="a35"
                           x3="5.84007"
                           xFract="0.83793821"
                           y3="1.0828"
                           yFract="0.16204886"
                           z3="7.90345"
                           zFract="0.34326065"/>
                     <atom elementType="O"
                           id="a36"
                           x3="-0.02763"
                           xFract="-0.00235909"
                           y3="0.01633"
                           yFract="0.0024439"
                           z3="6.24924"
                           zFract="0.27141542"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87105"
                           xFract="0.32487995"
                           y3="1.1009"
                           yFract="0.16475766"
                           z3="7.8368"
                           zFract="0.34036593"/>
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                           x3="3.86495"
                           xFract="0.50369462"
                           y3="0.03702"
                           yFract="0.00554031"
                           z3="6.29226"
                           zFract="0.27328385"/>
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                           id="a39"
                           x3="-0.04552"
                           xFract="0.32939836"
                           y3="4.48088"
                           yFract="0.67059613"
                           z3="7.81663"
                           zFract="0.33948991"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.92648"
                           xFract="0.4997565"
                           y3="3.34192"
                           yFract="0.50014252"
                           z3="6.29925"
                           zFract="0.27358744"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.86263"
                           xFract="0.51889543"
                           y3="0.24418"
                           yFract="0.0365433"
                           z3="11.49085"
                           zFract="0.4990677"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.80301"
                           xFract="0.64479335"
                           y3="5.49403"
                           yFract="0.82222136"
                           z3="9.5628"
                           zFract="0.41532912"/>
                     <atom elementType="O"
                           id="a43"
                           x3="3.8436"
                           xFract="0.66540007"
                           y3="2.23501"
                           yFract="0.33448543"
                           z3="9.39426"
                           zFract="0.40800914"/>
                     <atom elementType="O"
                           id="a44"
                           x3="5.57804"
                           xFract="0.96350219"
                           y3="3.21467"
                           yFract="0.48109864"
                           z3="11.4904"
                           zFract="0.49904816"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.00195"
                           xFract="0.17782778"
                           y3="2.37309"
                           yFract="0.3551501"
                           z3="9.56367"
                           zFract="0.41536691"/>
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                           id="a46"
                           x3="-0.11684"
                           xFract="-0.01005867"
                           y3="0.06795"
                           yFract="0.01016921"
                           z3="11.08362"
                           zFract="0.48138099"/>
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                           id="a47"
                           x3="-1.92529"
                           xFract="0.16706536"
                           y3="5.56734"
                           yFract="0.83319274"
                           z3="9.47156"
                           zFract="0.41136641"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="4.37201"
                           xFract="0.71084446"
                           y3="1.92709"
                           yFract="0.28840297"
                           z3="12.20963"
                           zFract="0.53028558"/>
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                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
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                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a22" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a30" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a29" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a34" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="-0.0000"
                           xFract="0.33333307"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                           yFract="0.66666613"
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                           yFract="0.49960076"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
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                           yFract="0.50033109"
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                           yFract="0.00107903"
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                           yFract="0.33513494"
                           z3="7.09915"
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                           yFract="0.83107509"
                           z3="7.07893"
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                           yFract="0.83487039"
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                           yFract="0.67633249"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
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                           yFract="0.16666728"
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                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           xFract="0.83333343"
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                           yFract="0.66666613"
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                           yFract="0.49984021"
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                           yFract="0.50044034"
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                           xFract="0.50017427"
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                     <atom elementType="Ce"
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                           yFract="0.33511997"
                           z3="7.0994"
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                           yFract="0.8348659"
                           z3="7.03701"
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                           yFract="0.33865338"
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                           y3="1.04953"
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                           y3="1.0615"
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                           xFract="0.84299072"
                           y3="4.5189"
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                           yFract="0.0000"
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                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
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                           yFract="0.16666728"
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                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
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                           xFract="0.83333343"
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                           yFract="0.66666613"
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                           yFract="0.00079019"
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                           yFract="0.49987164"
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                           y3="3.3440"
                           yFract="0.50045381"
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                           xFract="0.5001459"
                           y3="0.00676"
                           yFract="0.00101168"
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                     <atom elementType="Ce"
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                           x3="3.8370"
                           xFract="0.66486119"
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                           yFract="0.33511848"
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                           yFract="0.83120379"
                           z3="7.08181"
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                           yFract="0.83486441"
                           z3="7.03712"
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                           y3="2.26281"
                           yFract="0.3386459"
                           z3="7.08125"
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                     <atom elementType="Ce"
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                           yFract="0.68035827"
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                           y3="1.04942"
                           yFract="0.1570533"
                           z3="10.22087"
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                           xFract="0.84110023"
                           y3="1.0613"
                           yFract="0.15883123"
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                           zFract="0.44183161"/>
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                           xFract="0.84301938"
                           y3="4.51885"
                           yFract="0.67627862"
                           z3="10.22039"
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                           yFract="0.0000"
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                           y3="1.92658"
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                     <bond atomRefs2="a14 a37" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
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                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
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                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
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                           xFract="0.83333343"
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                           yFract="0.66666613"
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                           xFract="-0.0011271"
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                           yFract="0.49984321"
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                           xFract="0.49955685"
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                           yFract="0.50052864"
                           z3="3.9228"
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                           xFract="0.50019076"
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                           yFract="0.00112991"
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                     <atom elementType="Ce"
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                           x3="3.83668"
                           xFract="0.66485339"
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                           yFract="0.33518582"
                           z3="7.09973"
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                           xFract="0.66143288"
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                           yFract="0.83121726"
                           z3="7.08284"
                           zFract="0.30762012"/>
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                           y3="5.57836"
                           yFract="0.83484196"
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                           x3="-0.00385"
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                           yFract="0.33857855"
                           z3="7.08267"
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                           yFract="0.68017869"
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                           y3="1.04911"
                           yFract="0.15700691"
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                           xFract="0.84125689"
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                           yFract="0.15865463"
                           z3="10.17668"
                           zFract="0.441991"/>
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                           x3="3.89621"
                           xFract="0.84300529"
                           y3="4.51738"
                           yFract="0.67605862"
                           z3="10.22147"
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                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.83333341"
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                           x3="4.38052"
                           xFract="0.71179327"
                           y3="1.92503"
                           yFract="0.28809468"
                           z3="12.21531"
                           zFract="0.53053227"/>
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                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a2 a22" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a30" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
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                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a45" order="S"/>
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                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
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                     <bond atomRefs2="a15 a43" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
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                  <formula concise="Ce16CuO31">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="-0.01117"
                           xFract="-0.00100323"
                           y3="0.00594"
                           yFract="0.00088896"
                           z3="3.93129"
                           zFract="0.1707428"/>
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                           xFract="-0.00121514"
                           y3="3.3398"
                           yFract="0.49982525"
                           z3="3.92613"
                           zFract="0.17051869"/>
                     <atom elementType="Ce"
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                           y3="3.34481"
                           yFract="0.50057503"
                           z3="3.92352"
                           zFract="0.17040533"/>
                     <atom elementType="Ce"
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                           x3="3.85487"
                           xFract="0.5002189"
                           y3="0.00803"
                           yFract="0.00120175"
                           z3="3.92659"
                           zFract="0.17053867"/>
                     <atom elementType="Ce"
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                           x3="3.83648"
                           xFract="0.66484767"
                           y3="2.23996"
                           yFract="0.33522623"
                           z3="7.09991"
                           zFract="0.3083615"/>
                     <atom elementType="Ce"
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                           xFract="0.66148532"
                           y3="5.5542"
                           yFract="0.83122624"
                           z3="7.08347"
                           zFract="0.30764749"/>
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                           y3="5.57827"
                           yFract="0.83482849"
                           z3="7.0356"
                           zFract="0.30556841"/>
                     <atom elementType="Ce"
                           id="a12"
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                           y3="2.26208"
                           yFract="0.33853665"
                           z3="7.08354"
                           zFract="0.30765053"/>
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                           x3="-0.15426"
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                           y3="4.54418"
                           yFract="0.68006944"
                           z3="10.37095"
                           zFract="0.45042849"/>
                     <atom elementType="Ce"
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                           xFract="0.3241276"
                           y3="1.04893"
                           yFract="0.15697997"
                           z3="10.22257"
                           zFract="0.44398409"/>
                     <atom elementType="Ce"
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                           xFract="0.84135206"
                           y3="1.0594"
                           yFract="0.15854688"
                           z3="10.17893"
                           zFract="0.44208873"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.89666"
                           xFract="0.84299552"
                           y3="4.51647"
                           yFract="0.67592243"
                           z3="10.22213"
                           zFract="0.44396498"/>
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                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
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                           xFract="0.50000036"
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                           yFract="0.50000035"
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                           yFract="0.83304009"
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                           xFract="0.96436599"
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                           yFract="0.48074994"
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                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a7 a29" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a34" order="S"/>
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                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
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                     <bond atomRefs2="a14 a45" order="S"/>
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                     <bond atomRefs2="a14 a46" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                  <formula concise="Ce16CuO31">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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               <molecule id="calculation.position.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           yFract="0.16666728"
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                           zFract="0.03479187"/>
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                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           xFract="0.83333343"
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                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           x3="-0.0121"
                           xFract="-0.00106315"
                           y3="0.00675"
                           yFract="0.00101019"
                           z3="3.93263"
                           zFract="0.170801"/>
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                           xFract="-0.00128759"
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                           yFract="0.49977886"
                           z3="3.92686"
                           zFract="0.1705504"/>
                     <atom elementType="Ce"
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                           x3="1.92268"
                           xFract="0.49948773"
                           y3="3.34491"
                           yFract="0.50059"
                           z3="3.92489"
                           zFract="0.17046483"/>
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                           xFract="0.50023767"
                           y3="0.00861"
                           yFract="0.00128855"
                           z3="3.92722"
                           zFract="0.17056603"/>
                     <atom elementType="Ce"
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                           x3="3.83617"
                           xFract="0.66481497"
                           y3="2.24006"
                           yFract="0.3352412"
                           z3="7.10267"
                           zFract="0.30848138"/>
                     <atom elementType="Ce"
                           id="a10"
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                           xFract="0.66147594"
                           y3="5.55404"
                           yFract="0.8312023"
                           z3="7.08574"
                           zFract="0.30774608"/>
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                           x3="-1.94624"
                           xFract="0.16515151"
                           y3="5.57805"
                           yFract="0.83479557"
                           z3="7.03721"
                           zFract="0.30563833"/>
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                           id="a12"
                           x3="-0.00365"
                           xFract="0.1688005"
                           y3="2.26215"
                           yFract="0.33854712"
                           z3="7.08606"
                           zFract="0.30775997"/>
                     <atom elementType="Ce"
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                           x3="-0.15322"
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                           y3="4.54323"
                           yFract="0.67992726"
                           z3="10.37149"
                           zFract="0.45045194"/>
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                           xFract="0.32419194"
                           y3="1.04785"
                           yFract="0.15681834"
                           z3="10.22334"
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                     <atom elementType="Ce"
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                           x3="5.88185"
                           xFract="0.84154309"
                           y3="1.05861"
                           yFract="0.15842865"
                           z3="10.1807"
                           zFract="0.4421656"/>
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                           x3="3.89816"
                           xFract="0.84311585"
                           y3="4.51548"
                           yFract="0.67577427"
                           z3="10.22324"
                           zFract="0.44401319"/>
                     <atom elementType="O"
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                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           x3="1.92891"
                           xFract="0.66666689"
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                           yFract="0.83333341"
                           z3="0.0136"
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                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
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                           yFract="0.33333307"
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                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
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                  <formula concise="Ce16CuO31">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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               <molecule id="calculation.position.34">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           yFract="0.16666728"
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                           zFract="0.03479187"/>
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                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           yFract="0.00104461"
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                           yFract="0.49976539"
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                           yFract="0.50059449"
                           z3="3.92528"
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                           xFract="0.50024392"
                           y3="0.00878"
                           yFract="0.00131399"
                           z3="3.92741"
                           zFract="0.17057428"/>
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                           xFract="0.66480555"
                           y3="2.24009"
                           yFract="0.33524569"
                           z3="7.10346"
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                           y3="5.55399"
                           yFract="0.83119481"
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                           zFract="0.30777431"/>
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                           x3="-1.94616"
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                           y3="5.57799"
                           yFract="0.83478659"
                           z3="7.03767"
                           zFract="0.30565831"/>
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                           y3="2.26217"
                           yFract="0.33855012"
                           z3="7.08678"
                           zFract="0.30779125"/>
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                           y3="4.54295"
                           yFract="0.67988536"
                           z3="10.37164"
                           zFract="0.45045846"/>
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                           y3="1.04754"
                           yFract="0.15677194"
                           z3="10.22356"
                           zFract="0.44402708"/>
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                           xFract="0.84159791"
                           y3="1.05839"
                           yFract="0.15839573"
                           z3="10.1812"
                           zFract="0.44218732"/>
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                           x3="3.89859"
                           xFract="0.84315063"
                           y3="4.5152"
                           yFract="0.67573237"
                           z3="10.22356"
                           zFract="0.44402708"/>
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                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
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                           x3="1.92891"
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                           y3="5.56828"
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                           z3="0.0136"
                           zFract="0.00059067"/>
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                           xFract="0.50000036"
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                           yFract="0.50000035"
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                     <bond atomRefs2="a44 a48" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="-0.0000"
                           xFract="0.33333307"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="-0.01289"
                           xFract="-0.00111316"
                           y3="0.00745"
                           yFract="0.00111495"
                           z3="3.93379"
                           zFract="0.17085138"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="-1.9383"
                           xFract="-0.00134722"
                           y3="3.33923"
                           yFract="0.49973994"
                           z3="3.92748"
                           zFract="0.17057732"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="1.92214"
                           xFract="0.49942448"
                           y3="3.3450"
                           yFract="0.50060347"
                           z3="3.92606"
                           zFract="0.17051565"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="3.85453"
                           xFract="0.50025565"
                           y3="0.00911"
                           yFract="0.00136338"
                           z3="3.92777"
                           zFract="0.17058992"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="3.8359"
                           xFract="0.66478597"
                           y3="2.24014"
                           yFract="0.33525317"
                           z3="7.10505"
                           zFract="0.30858474"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89709"
                           xFract="0.66146676"
                           y3="5.5539"
                           yFract="0.83118134"
                           z3="7.08769"
                           zFract="0.30783077"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="-1.94599"
                           xFract="0.16517044"
                           y3="5.57787"
                           yFract="0.83476863"
                           z3="7.03859"
                           zFract="0.30569827"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="-0.00347"
                           xFract="0.16882906"
                           y3="2.26222"
                           yFract="0.3385576"
                           z3="7.08821"
                           zFract="0.30785335"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="-0.15233"
                           xFract="0.32015924"
                           y3="4.54241"
                           yFract="0.67980454"
                           z3="10.37195"
                           zFract="0.45047192"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="1.89733"
                           xFract="0.32424677"
                           y3="1.04692"
                           yFract="0.15667916"
                           z3="10.2240"
                           zFract="0.44404619"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="5.8835"
                           xFract="0.84170681"
                           y3="1.05794"
                           yFract="0.15832838"
                           z3="10.18221"
                           zFract="0.44223118"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.89946"
                           xFract="0.84322073"
                           y3="4.51463"
                           yFract="0.67564706"
                           z3="10.2242"
                           zFract="0.44405488"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a19"
                           x3="1.92891"
                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a20"
                           x3="3.85782"
                           xFract="0.6666669"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a21"
                           x3="-1.92891"
                           xFract="-0.00000001"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a22"
                           x3="-0.0000"
                           xFract="0.16666653"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a24"
                           x3="-1.92891"
                           xFract="0.16666652"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a25"
                           x3="-0.00562"
                           xFract="0.16767566"
                           y3="2.25053"
                           yFract="0.33680811"
                           z3="4.72467"
                           zFract="0.20520068"/>
                     <atom elementType="O"
                           id="a26"
                           x3="1.91963"
                           xFract="0.33216549"
                           y3="1.11412"
                           yFract="0.16673612"
                           z3="3.13026"
                           zFract="0.13595266"/>
                     <atom elementType="O"
                           id="a27"
                           x3="-1.92659"
                           xFract="0.16683102"
                           y3="5.56646"
                           yFract="0.83306104"
                           z3="4.71557"
                           zFract="0.20480545"/>
                     <atom elementType="O"
                           id="a28"
                           x3="-0.00652"
                           xFract="0.33275741"
                           y3="4.45822"
                           yFract="0.6672049"
                           z3="3.1228"
                           zFract="0.13562866"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.9064"
                           xFract="0.66325332"
                           y3="5.56165"
                           yFract="0.83234119"
                           z3="4.72475"
                           zFract="0.20520415"/>
                     <atom elementType="O"
                           id="a30"
                           x3="3.85289"
                           xFract="0.83327813"
                           y3="4.46242"
                           yFract="0.66783346"
                           z3="3.13012"
                           zFract="0.13594658"/>
                     <atom elementType="O"
                           id="a31"
                           x3="3.84294"
                           xFract="0.66541255"
                           y3="2.23632"
                           yFract="0.33468148"
                           z3="4.71045"
                           zFract="0.20458308"/>
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                           id="a32"
                           x3="5.78451"
                           xFract="0.83316619"
                           y3="1.11526"
                           yFract="0.16690673"
                           z3="3.13179"
                           zFract="0.13601912"/>
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                           id="a33"
                           x3="3.8406"
                           xFract="0.83551724"
                           y3="4.51363"
                           yFract="0.67549741"
                           z3="7.84486"
                           zFract="0.34071598"/>
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                           id="a34"
                           x3="5.75403"
                           xFract="0.99438049"
                           y3="3.3225"
                           yFract="0.49723618"
                           z3="6.29916"
                           zFract="0.27358353"/>
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                           id="a35"
                           x3="5.8418"
                           xFract="0.83807189"
                           y3="1.08159"
                           yFract="0.16186777"
                           z3="7.91448"
                           zFract="0.3437397"/>
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                           id="a36"
                           x3="-0.02653"
                           xFract="-0.00231305"
                           y3="0.01504"
                           yFract="0.00225084"
                           z3="6.25556"
                           zFract="0.27168991"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.86944"
                           xFract="0.32447748"
                           y3="1.09831"
                           yFract="0.16437004"
                           z3="7.84532"
                           zFract="0.34073596"/>
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                           xFract="0.50281854"
                           y3="0.03735"
                           yFract="0.0055897"
                           z3="6.2998"
                           zFract="0.27361133"/>
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                           x3="-0.04267"
                           xFract="0.32968543"
                           y3="4.47978"
                           yFract="0.67043151"
                           z3="7.82327"
                           zFract="0.33977829"/>
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                           id="a40"
                           x3="1.92708"
                           xFract="0.49987991"
                           y3="3.34253"
                           yFract="0.50023381"
                           z3="6.30802"
                           zFract="0.27396834"/>
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                           id="a41"
                           x3="3.86936"
                           xFract="0.51916157"
                           y3="0.23608"
                           yFract="0.03533108"
                           z3="11.50362"
                           zFract="0.49962233"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.81157"
                           xFract="0.64564462"
                           y3="5.49058"
                           yFract="0.82170505"
                           z3="9.56681"
                           zFract="0.41550328"/>
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                           id="a43"
                           x3="3.84804"
                           xFract="0.66581539"
                           y3="2.23287"
                           yFract="0.33416516"
                           z3="9.40414"
                           zFract="0.40843824"/>
                     <atom elementType="O"
                           id="a44"
                           x3="5.58808"
                           xFract="0.964668"
                           y3="3.21286"
                           yFract="0.48082776"
                           z3="11.50354"
                           zFract="0.49961885"/>
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                           id="a45"
                           x3="0.0084"
                           xFract="0.1782679"
                           y3="2.3678"
                           yFract="0.35435841"
                           z3="9.56734"
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                           id="a46"
                           x3="-0.1133"
                           xFract="-0.00978768"
                           y3="0.06544"
                           yFract="0.00979357"
                           z3="11.09933"
                           zFract="0.48206331"/>
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                           id="a47"
                           x3="-1.91719"
                           xFract="0.16771335"
                           y3="5.56197"
                           yFract="0.83238908"
                           z3="9.47833"
                           zFract="0.41166044"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="4.38236"
                           xFract="0.7118544"
                           y3="1.92266"
                           yFract="0.28773999"
                           z3="12.21786"
                           zFract="0.53064302"/>
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                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a22" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a30" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a29" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a34" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="-0.0000"
                           xFract="0.33333307"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="-0.01396"
                           xFract="-0.00118225"
                           y3="0.00838"
                           yFract="0.00125413"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           z3="3.92754"
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                           yFract="0.00138882"
                           z3="3.92883"
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                           yFract="0.33520528"
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                           yFract="0.83471325"
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                           yFract="0.33859801"
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                           yFract="0.67555577"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
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                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
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                           xFract="0.83333343"
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                           yFract="0.66666613"
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                           yFract="0.5001066"
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                           yFract="0.50066632"
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                           xFract="0.49985138"
                           y3="0.00925"
                           yFract="0.00138433"
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                           xFract="0.66480624"
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                           z3="7.11428"
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                           yFract="0.83110801"
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                           y3="5.57686"
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                           yFract="0.33867882"
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                           yFract="0.675457"
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                           yFract="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           yFract="0.66666613"
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                           yFract="0.49998239"
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                           yFract="0.50064687"
                           z3="3.92875"
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                           xFract="0.49998433"
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                           yFract="0.00138583"
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                           zFract="0.17067982"/>
                     <atom elementType="Ce"
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                           yFract="0.33514542"
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                           yFract="0.83112896"
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                           y3="5.57717"
                           yFract="0.83466387"
                           z3="7.04125"
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                           y3="2.26277"
                           yFract="0.33863991"
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                           y3="4.54056"
                           yFract="0.67952768"
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                           xFract="0.32434307"
                           y3="1.04308"
                           yFract="0.15610447"
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                           y3="1.0553"
                           yFract="0.15793329"
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                           xFract="0.84383711"
                           y3="4.51367"
                           yFract="0.67550339"
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                           yFract="0.0000"
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                           xFract="0.49975564"
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                           xFract="0.51946439"
                           y3="0.2350"
                           yFract="0.03516945"
                           z3="11.50688"
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                           xFract="0.64623343"
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                           xFract="0.66571642"
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                           xFract="0.9646668"
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                           yFract="0.48041321"
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                           yFract="0.00948079"
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                           y3="5.56072"
                           yFract="0.83220201"
                           z3="9.48199"
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                           xFract="0.71223017"
                           y3="1.92278"
                           yFract="0.28775795"
                           z3="12.22144"
                           zFract="0.53079851"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a22" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a4 a18" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a42" order="S"/>
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                     <bond atomRefs2="a13 a47" order="S"/>
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                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
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                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           x3="-0.0000"
                           xFract="0.33333307"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
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                           yFract="0.16666728"
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                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           x3="3.85782"
                           xFract="0.83333343"
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                           yFract="0.66666613"
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                           zFract="0.03479187"/>
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                           xFract="-0.00115117"
                           y3="0.00786"
                           yFract="0.00117631"
                           z3="3.93625"
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                           xFract="-0.00144759"
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                           yFract="0.49995395"
                           z3="3.93049"
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                           xFract="0.49932047"
                           y3="3.34555"
                           yFract="0.50068578"
                           z3="3.92943"
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                           xFract="0.50005389"
                           y3="0.00967"
                           yFract="0.00144719"
                           z3="3.93031"
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                     <atom elementType="Ce"
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                           x3="3.83685"
                           xFract="0.66484324"
                           y3="2.23926"
                           yFract="0.33512147"
                           z3="7.11452"
                           zFract="0.30899604"/>
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                           x3="1.89803"
                           xFract="0.6615407"
                           y3="5.55326"
                           yFract="0.83108556"
                           z3="7.09232"
                           zFract="0.30803186"/>
                     <atom elementType="Ce"
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                           xFract="0.16526757"
                           y3="5.57728"
                           yFract="0.83468033"
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                           zFract="0.30591456"/>
                     <atom elementType="Ce"
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                           x3="-0.00239"
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                           y3="2.26176"
                           yFract="0.33848876"
                           z3="7.09219"
                           zFract="0.30802621"/>
                     <atom elementType="Ce"
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                           xFract="0.32059084"
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                           yFract="0.67940795"
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                           xFract="0.32448411"
                           y3="1.04254"
                           yFract="0.15602366"
                           z3="10.23332"
                           zFract="0.44445098"/>
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                           xFract="0.84220379"
                           y3="1.05412"
                           yFract="0.15775669"
                           z3="10.19046"
                           zFract="0.44258949"/>
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                           x3="3.90587"
                           xFract="0.84395947"
                           y3="4.5134"
                           yFract="0.67546299"
                           z3="10.23335"
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                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
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                           xFract="0.71234056"
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           zFract="0.03479187"/>
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                           z3="0.80107"
                           zFract="0.03479187"/>
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                           yFract="0.66666613"
                           z3="0.80107"
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                           y3="0.00783"
                           yFract="0.00117182"
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                           yFract="0.49994198"
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                           yFract="0.50070374"
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                           xFract="0.50008421"
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                           yFract="0.00147412"
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                     <atom elementType="Ce"
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                           yFract="0.33511099"
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                           yFract="0.8310676"
                           z3="7.09288"
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                           yFract="0.83468781"
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                           yFract="0.33842141"
                           z3="7.09261"
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                     <atom elementType="Ce"
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                           yFract="0.67935407"
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                           y3="1.0423"
                           yFract="0.15598774"
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                           xFract="0.84222245"
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                           yFract="0.15767737"
                           z3="10.19239"
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                           xFract="0.844014"
                           y3="4.51328"
                           yFract="0.67544503"
                           z3="10.23525"
                           zFract="0.4445348"/>
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                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a29" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a34" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
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                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                  <formula concise="Ce16CuO31">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
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               <molecule id="calculation.position.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
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                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
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                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
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                           x3="-0.0136"
                           xFract="-0.00118124"
                           y3="0.00777"
                           yFract="0.00116284"
                           z3="3.93637"
                           zFract="0.17096343"/>
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                           x3="-1.93983"
                           xFract="-0.00147069"
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                           yFract="0.4998896"
                           z3="3.93158"
                           zFract="0.17075539"/>
                     <atom elementType="Ce"
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                           x3="1.92115"
                           xFract="0.49933508"
                           y3="3.34552"
                           yFract="0.50068129"
                           z3="3.9296"
                           zFract="0.1706694"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="3.85321"
                           xFract="0.50013021"
                           y3="0.00972"
                           yFract="0.00145467"
                           z3="3.93125"
                           zFract="0.17074106"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="3.83804"
                           xFract="0.66494285"
                           y3="2.23853"
                           yFract="0.33501222"
                           z3="7.11731"
                           zFract="0.30911722"/>
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                           x3="1.89916"
                           xFract="0.66167069"
                           y3="5.55304"
                           yFract="0.83105264"
                           z3="7.09462"
                           zFract="0.30813175"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="-1.94404"
                           xFract="0.16535957"
                           y3="5.57702"
                           yFract="0.83464142"
                           z3="7.04702"
                           zFract="0.3060644"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="-0.00184"
                           xFract="0.16891536"
                           y3="2.26055"
                           yFract="0.33830767"
                           z3="7.09454"
                           zFract="0.30812828"/>
                     <atom elementType="Ce"
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                           x3="-0.1454"
                           xFract="0.32077606"
                           y3="4.53865"
                           yFract="0.67924183"
                           z3="10.3804"
                           zFract="0.45083892"/>
                     <atom elementType="Ce"
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                           x3="1.90281"
                           xFract="0.32460757"
                           y3="1.04225"
                           yFract="0.15598026"
                           z3="10.23765"
                           zFract="0.44463904"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="5.89063"
                           xFract="0.8422837"
                           y3="1.0533"
                           yFract="0.15763397"
                           z3="10.19409"
                           zFract="0.44274715"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.90658"
                           xFract="0.84402456"
                           y3="4.51304"
                           yFract="0.67540911"
                           z3="10.23772"
                           zFract="0.44464208"/>
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                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
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                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
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                           x3="3.85782"
                           xFract="0.6666669"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
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                           yFract="0.0000"
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                           yFract="0.33700266"
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                           yFract="0.83315532"
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                           yFract="0.83239955"
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                           yFract="0.33453631"
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                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ce"
                           id="a1"
                           x3="-0.0000"
                           xFract="0.33333307"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a2"
                           x3="1.92891"
                           xFract="0.33333382"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a3"
                           x3="5.78673"
                           xFract="0.83333419"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a4"
                           x3="3.85782"
                           xFract="0.83333343"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="0.80107"
                           zFract="0.03479187"/>
                     <atom elementType="Ce"
                           id="a5"
                           x3="-0.01357"
                           xFract="-0.00117959"
                           y3="0.00774"
                           yFract="0.00115835"
                           z3="3.93637"
                           zFract="0.17096343"/>
                     <atom elementType="Ce"
                           id="a6"
                           x3="-1.93968"
                           xFract="-0.00146247"
                           y3="3.34008"
                           yFract="0.49986715"
                           z3="3.93192"
                           zFract="0.17077016"/>
                     <atom elementType="Ce"
                           id="a7"
                           x3="1.92118"
                           xFract="0.49933448"
                           y3="3.34546"
                           yFract="0.50067231"
                           z3="3.92955"
                           zFract="0.17066723"/>
                     <atom elementType="Ce"
                           id="a8"
                           x3="3.8534"
                           xFract="0.50015035"
                           y3="0.00966"
                           yFract="0.00144569"
                           z3="3.93156"
                           zFract="0.17075452"/>
                     <atom elementType="Ce"
                           id="a9"
                           x3="3.83847"
                           xFract="0.66497763"
                           y3="2.23825"
                           yFract="0.33497032"
                           z3="7.11794"
                           zFract="0.30914458"/>
                     <atom elementType="Ce"
                           id="a10"
                           x3="1.89939"
                           xFract="0.66169751"
                           y3="5.5530"
                           yFract="0.83104665"
                           z3="7.09536"
                           zFract="0.30816389"/>
                     <atom elementType="Ce"
                           id="a11"
                           x3="-1.94362"
                           xFract="0.16540428"
                           y3="5.57689"
                           yFract="0.83462196"
                           z3="7.04806"
                           zFract="0.30610957"/>
                     <atom elementType="Ce"
                           id="a12"
                           x3="-0.00172"
                           xFract="0.16890697"
                           y3="2.26023"
                           yFract="0.33825978"
                           z3="7.09536"
                           zFract="0.30816389"/>
                     <atom elementType="Ce"
                           id="a13"
                           x3="-0.14492"
                           xFract="0.32081358"
                           y3="4.53832"
                           yFract="0.67919244"
                           z3="10.38083"
                           zFract="0.4508576"/>
                     <atom elementType="Ce"
                           id="a14"
                           x3="1.90302"
                           xFract="0.32463254"
                           y3="1.04222"
                           yFract="0.15597577"
                           z3="10.23862"
                           zFract="0.44468117"/>
                     <atom elementType="Ce"
                           id="a15"
                           x3="5.8909"
                           xFract="0.84230897"
                           y3="1.05317"
                           yFract="0.15761452"
                           z3="10.19481"
                           zFract="0.44277842"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.90667"
                           xFract="0.84402799"
                           y3="4.51293"
                           yFract="0.67539265"
                           z3="10.23878"
                           zFract="0.44468812"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a19"
                           x3="1.92891"
                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a20"
                           x3="3.85782"
                           xFract="0.6666669"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a21"
                           x3="-1.92891"
                           xFract="-0.00000001"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a22"
                           x3="-0.0000"
                           xFract="0.16666653"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a24"
                           x3="-1.92891"
                           xFract="0.16666652"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a25"
                           x3="-0.00681"
                           xFract="0.16759776"
                           y3="2.25155"
                           yFract="0.33696076"
                           z3="4.7288"
                           zFract="0.20538005"/>
                     <atom elementType="O"
                           id="a26"
                           x3="1.91827"
                           xFract="0.33203338"
                           y3="1.11471"
                           yFract="0.16682442"
                           z3="3.13233"
                           zFract="0.13604257"/>
                     <atom elementType="O"
                           id="a27"
                           x3="-1.92659"
                           xFract="0.16687966"
                           y3="5.56711"
                           yFract="0.83315832"
                           z3="4.72111"
                           zFract="0.20504606"/>
                     <atom elementType="O"
                           id="a28"
                           x3="-0.00744"
                           xFract="0.33269953"
                           y3="4.45904"
                           yFract="0.66732762"
                           z3="3.12424"
                           zFract="0.13569121"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90437"
                           xFract="0.66301716"
                           y3="5.56201"
                           yFract="0.83239506"
                           z3="4.72923"
                           zFract="0.20539873"/>
                     <atom elementType="O"
                           id="a30"
                           x3="3.85159"
                           xFract="0.83317699"
                           y3="4.46332"
                           yFract="0.66796815"
                           z3="3.13235"
                           zFract="0.13604344"/>
                     <atom elementType="O"
                           id="a31"
                           x3="3.8436"
                           xFract="0.66542327"
                           y3="2.23532"
                           yFract="0.33453182"
                           z3="4.71299"
                           zFract="0.2046934"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78371"
                           xFract="0.833064"
                           y3="1.11528"
                           yFract="0.16690973"
                           z3="3.13385"
                           zFract="0.13610858"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84519"
                           xFract="0.83610615"
                           y3="4.51355"
                           yFract="0.67548543"
                           z3="7.85533"
                           zFract="0.34117072"/>
                     <atom elementType="O"
                           id="a34"
                           x3="5.75752"
                           xFract="0.99465847"
                           y3="3.32017"
                           yFract="0.49688748"
                           z3="6.30826"
                           zFract="0.27397876"/>
                     <atom elementType="O"
                           id="a35"
                           x3="5.84387"
                           xFract="0.8382429"
                           y3="1.08029"
                           yFract="0.16167322"
                           z3="7.92932"
                           zFract="0.34438423"/>
                     <atom elementType="O"
                           id="a36"
                           x3="-0.02711"
                           xFract="-0.00237999"
                           y3="0.01515"
                           yFract="0.00226731"
                           z3="6.26262"
                           zFract="0.27199654"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87173"
                           xFract="0.32452435"
                           y3="1.09497"
                           yFract="0.16387019"
                           z3="7.85541"
                           zFract="0.34117419"/>
                     <atom elementType="O"
                           id="a38"
                           x3="3.86132"
                           xFract="0.50308497"
                           y3="0.03516"
                           yFract="0.00526195"
                           z3="6.3081"
                           zFract="0.27397181"/>
                     <atom elementType="O"
                           id="a39"
                           x3="-0.03877"
                           xFract="0.33000607"
                           y3="4.47731"
                           yFract="0.67006186"
                           z3="7.83596"
                           zFract="0.34032944"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.92811"
                           xFract="0.49996102"
                           y3="3.34183"
                           yFract="0.50012905"
                           z3="6.31665"
                           zFract="0.27434315"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.87898"
                           xFract="0.52021009"
                           y3="0.23343"
                           yFract="0.03493449"
                           z3="11.51216"
                           zFract="0.49999324"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.81907"
                           xFract="0.64646253"
                           y3="5.48852"
                           yFract="0.82139675"
                           z3="9.5836"
                           zFract="0.4162325"/>
                     <atom elementType="O"
                           id="a43"
                           x3="3.84658"
                           xFract="0.66568154"
                           y3="2.23361"
                           yFract="0.33427591"
                           z3="9.41667"
                           zFract="0.40898244"/>
                     <atom elementType="O"
                           id="a44"
                           x3="5.59523"
                           xFract="0.96508361"
                           y3="3.20603"
                           yFract="0.4798056"
                           z3="11.5122"
                           zFract="0.49999497"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0140"
                           xFract="0.17858364"
                           y3="2.36232"
                           yFract="0.35353829"
                           z3="9.58373"
                           zFract="0.41623815"/>
                     <atom elementType="O"
                           id="a46"
                           x3="-0.10309"
                           xFract="-0.00891711"
                           y3="0.05939"
                           yFract="0.00888814"
                           z3="11.11434"
                           zFract="0.48271522"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-1.91152"
                           xFract="0.16813095"
                           y3="5.55773"
                           yFract="0.83175453"
                           z3="9.48688"
                           zFract="0.41203178"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="4.38714"
                           xFract="0.71236168"
                           y3="1.92116"
                           yFract="0.2875155"
                           z3="12.22819"
                           zFract="0.53109167"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a22" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a30" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a29" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a34" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           xFract="0.84241035"
                           y3="1.05307"
                           yFract="0.15759955"
                           z3="10.19914"
                           zFract="0.44296648"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.90816"
                           xFract="0.84413954"
                           y3="4.51184"
                           yFract="0.67522952"
                           z3="10.24109"
                           zFract="0.44478844"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a19"
                           x3="1.92891"
                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a20"
                           x3="3.85782"
                           xFract="0.6666669"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a21"
                           x3="-1.92891"
                           xFract="-0.00000001"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a22"
                           x3="-0.0000"
                           xFract="0.16666653"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a24"
                           x3="-1.92891"
                           xFract="0.16666652"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a25"
                           x3="-0.0041"
                           xFract="0.1678779"
                           y3="2.2506"
                           yFract="0.33681858"
                           z3="4.7289"
                           zFract="0.20538439"/>
                     <atom elementType="O"
                           id="a26"
                           x3="1.91965"
                           xFract="0.33211196"
                           y3="1.11337"
                           yFract="0.16662388"
                           z3="3.13195"
                           zFract="0.13602606"/>
                     <atom elementType="O"
                           id="a27"
                           x3="-1.92546"
                           xFract="0.16695503"
                           y3="5.56616"
                           yFract="0.83301614"
                           z3="4.72481"
                           zFract="0.20520676"/>
                     <atom elementType="O"
                           id="a28"
                           x3="-0.00731"
                           xFract="0.33269169"
                           y3="4.45871"
                           yFract="0.66727823"
                           z3="3.12469"
                           zFract="0.13571075"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.90655"
                           xFract="0.66315229"
                           y3="5.56004"
                           yFract="0.83210024"
                           z3="4.72876"
                           zFract="0.20537831"/>
                     <atom elementType="O"
                           id="a30"
                           x3="3.85344"
                           xFract="0.83337411"
                           y3="4.46275"
                           yFract="0.66788285"
                           z3="3.13208"
                           zFract="0.13603171"/>
                     <atom elementType="O"
                           id="a31"
                           x3="3.84401"
                           xFract="0.6654794"
                           y3="2.23536"
                           yFract="0.33453781"
                           z3="4.71408"
                           zFract="0.20474074"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78473"
                           xFract="0.83315953"
                           y3="1.11479"
                           yFract="0.16683639"
                           z3="3.1340"
                           zFract="0.1361151"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.84592"
                           xFract="0.83615661"
                           y3="4.51296"
                           yFract="0.67539714"
                           z3="7.85834"
                           zFract="0.34130144"/>
                     <atom elementType="O"
                           id="a34"
                           x3="5.75913"
                           xFract="0.99475115"
                           y3="3.31862"
                           yFract="0.49665551"
                           z3="6.30951"
                           zFract="0.27403305"/>
                     <atom elementType="O"
                           id="a35"
                           x3="5.84477"
                           xFract="0.83833336"
                           y3="1.07994"
                           yFract="0.16162084"
                           z3="7.9312"
                           zFract="0.34446588"/>
                     <atom elementType="O"
                           id="a36"
                           x3="-0.02607"
                           xFract="-0.00224595"
                           y3="0.01514"
                           yFract="0.00226581"
                           z3="6.26528"
                           zFract="0.27211206"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.87231"
                           xFract="0.32457333"
                           y3="1.09462"
                           yFract="0.16381781"
                           z3="7.85831"
                           zFract="0.34130014"/>
                     <atom elementType="O"
                           id="a38"
                           x3="3.86323"
                           xFract="0.50331605"
                           y3="0.03494"
                           yFract="0.00522902"
                           z3="6.30969"
                           zFract="0.27404087"/>
                     <atom elementType="O"
                           id="a39"
                           x3="-0.03714"
                           xFract="0.33011406"
                           y3="4.47593"
                           yFract="0.66985533"
                           z3="7.83866"
                           zFract="0.34044671"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.92941"
                           xFract="0.50002251"
                           y3="3.3404"
                           yFract="0.49991504"
                           z3="6.31755"
                           zFract="0.27438224"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.88206"
                           xFract="0.52055915"
                           y3="0.23276"
                           yFract="0.03483422"
                           z3="11.51717"
                           zFract="0.50021083"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.82071"
                           xFract="0.64665488"
                           y3="5.48825"
                           yFract="0.82135635"
                           z3="9.58539"
                           zFract="0.41631025"/>
                     <atom elementType="O"
                           id="a43"
                           x3="3.84866"
                           xFract="0.66586806"
                           y3="2.2325"
                           yFract="0.33410979"
                           z3="9.41905"
                           zFract="0.40908581"/>
                     <atom elementType="O"
                           id="a44"
                           x3="5.5971"
                           xFract="0.96513068"
                           y3="3.20342"
                           yFract="0.47941499"
                           z3="11.51723"
                           zFract="0.50021343"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.01516"
                           xFract="0.17862773"
                           y3="2.3609"
                           yFract="0.35332578"
                           z3="9.58529"
                           zFract="0.4163059"/>
                     <atom elementType="O"
                           id="a46"
                           x3="-0.10276"
                           xFract="-0.00888781"
                           y3="0.05921"
                           yFract="0.00886121"
                           z3="11.11732"
                           zFract="0.48284464"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-1.91119"
                           xFract="0.16821413"
                           y3="5.55827"
                           yFract="0.83183535"
                           z3="9.49213"
                           zFract="0.4122598"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="4.38902"
                           xFract="0.71257316"
                           y3="1.92073"
                           yFract="0.28745115"
                           z3="12.23414"
                           zFract="0.53135009"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a22" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a30" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a28" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a29" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a32" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a34" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a36" order="S"/>
                     <bond atomRefs2="a12 a45" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a47" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a41 a48" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                  </bondArray>
                  <formula concise="Ce16CuO31">
                     <atomArray count="16 1 31" elementType="Ce Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2801.3834000000047</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="48">0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.005 -0.005 -0.000 -0.005 -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</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="48">0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.019 -0.019 -0.000 -0.019 -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 -0.002 -0.000 -0.000 -0.000 -0.002 -0.000 -0.004 -0.000 -0.007 -0.006 -0.006 -0.007 -0.006 -0.007 -0.018 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="48">0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.010 0.013 -0.001 0.013 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 -0.003</array>
                     <array dataType="xsd:double" dictRef="v:coefff" size="48">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.002 0.008 0.002 0.975 0.955 0.002 0.955 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="48">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.002 0.008 0.002 0.961 0.945 0.001 0.945 -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 -0.002 -0.000 -0.000 -0.000 -0.002 -0.000 -0.004 -0.000 -0.007 -0.007 -0.006 -0.007 -0.007 -0.007 -0.019 -0.002</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.019</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.124</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.034</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoefff">2.900</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">2.790</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-391.67771451</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-391.67768782</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-391.67770117</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.0608</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3048517E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ce"
                        id="a1"
                        x3="-0.0000"
                        xFract="0.33333307"
                        y3="4.45462"
                        yFract="0.66666613"
                        z3="0.80107"
                        zFract="0.03479187"/>
                  <atom elementType="Ce"
                        id="a2"
                        x3="1.92891"
                        xFract="0.33333382"
                        y3="1.11366"
                        yFract="0.16666728"
                        z3="0.80107"
                        zFract="0.03479187"/>
                  <atom elementType="Ce"
                        id="a3"
                        x3="5.78673"
                        xFract="0.83333419"
                        y3="1.11366"
                        yFract="0.16666728"
                        z3="0.80107"
                        zFract="0.03479187"/>
                  <atom elementType="Ce"
                        id="a4"
                        x3="3.85782"
                        xFract="0.83333343"
                        y3="4.45462"
                        yFract="0.66666613"
                        z3="0.80107"
                        zFract="0.03479187"/>
                  <atom elementType="Ce"
                        id="a5"
                        x3="-0.01169"
                        xFract="-0.0010145"
                        y3="0.00669"
                        yFract="0.00100121"
                        z3="3.93749"
                        zFract="0.17101207"/>
                  <atom elementType="Ce"
                        id="a6"
                        x3="-1.93791"
                        xFract="-0.00125776"
                        y3="3.33975"
                        yFract="0.49981777"
                        z3="3.93194"
                        zFract="0.17077103"/>
                  <atom elementType="Ce"
                        id="a7"
                        x3="1.9224"
                        xFract="0.49942974"
                        y3="3.34462"
                        yFract="0.5005466"
                        z3="3.9293"
                        zFract="0.17065637"/>
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                        x3="3.85423"
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                        y3="0.00834"
                        yFract="0.00124814"
                        z3="3.93225"
                        zFract="0.17078449"/>
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                        zFract="0.30919062"/>
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                        yFract="0.83087305"
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                        zFract="0.30827073"/>
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                        zFract="0.44478584"/>
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                        yFract="0.67522952"
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                        zFract="0.44478844"/>
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                        zFract="0.4122598"/>
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                        x3="4.38902"
                        xFract="0.71257316"
                        y3="1.92073"
                        yFract="0.28745115"
                        z3="12.23414"
                        zFract="0.53135009"/>
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                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
               </bondArray>
               <formula concise="Ce16CuO31">
                  <atomArray count="16 1 31" elementType="Ce Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2801.3834000000047</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
