<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-10-10T18:17:39.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.747399807</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.302299976730204</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">26.967300415</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">63.74</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.23646"
                        y3="4.20186603"
                        yFract="0.64161003"
                        z3="0.88641516"
                        zFract="0.03287"/>
                  <atom elementType="Hf"
                        id="a2"
                        x3="5.42665472"
                        xFract="0.71073002"
                        y3="1.27940105"
                        yFract="0.19536"
                        z3="1.15689719"
                        zFract="0.0429"/>
                  <atom elementType="Hf"
                        id="a3"
                        x3="2.18093679"
                        xFract="0.27965999"
                        y3="0.5959536"
                        yFract="0.0910"
                        z3="1.3176223"
                        zFract="0.04886"/>
                  <atom elementType="Hf"
                        id="a4"
                        x3="7.16981511"
                        xFract="0.75392997"
                        y3="4.22242951"
                        yFract="0.64475"
                        z3="1.58810432"
                        zFract="0.05889"/>
                  <atom elementType="Hf"
                        id="a5"
                        x3="7.1851864"
                        xFract="0.93550003"
                        y3="1.76985115"
                        yFract="0.27024999"
                        z3="4.05075793"
                        zFract="0.15020999"/>
                  <atom elementType="Hf"
                        id="a6"
                        x3="5.42663261"
                        xFract="0.40977001"
                        y3="5.39626157"
                        yFract="0.82398999"
                        z3="4.32124022"
                        zFract="0.16024"/>
                  <atom elementType="Hf"
                        id="a7"
                        x3="8.92834689"
                        xFract="0.97869998"
                        y3="4.7128798"
                        yFract="0.71964002"
                        z3="4.48196533"
                        zFract="0.1662"/>
                  <atom elementType="Hf"
                        id="a8"
                        x3="3.93947433"
                        xFract="0.45297"
                        y3="1.79034947"
                        yFract="0.27338001"
                        z3="4.75244735"
                        zFract="0.17623"/>
                  <atom elementType="Hf"
                        id="a9"
                        x3="7.1896356"
                        xFract="0.63507903"
                        y3="5.88840326"
                        yFract="0.89913828"
                        z3="7.20927737"
                        zFract="0.26733404"/>
                  <atom elementType="Hf"
                        id="a10"
                        x3="2.19026556"
                        xFract="0.10872055"
                        y3="2.95318842"
                        yFract="0.45094139"
                        z3="7.51749635"
                        zFract="0.2787634"/>
                  <atom elementType="Hf"
                        id="a11"
                        x3="5.69299583"
                        xFract="0.67708882"
                        y3="2.27955003"
                        yFract="0.3480792"
                        z3="7.657794"
                        zFract="0.28396591"/>
                  <atom elementType="Hf"
                        id="a12"
                        x3="3.91992918"
                        xFract="0.14950436"
                        y3="5.90190534"
                        yFract="0.9012"
                        z3="7.90447388"
                        zFract="0.29311328"/>
                  <atom elementType="Hf"
                        id="a13"
                        x3="3.98541639"
                        xFract="0.34154285"
                        y3="3.40772858"
                        yFract="0.52034806"
                        z3="10.42752965"
                        zFract="0.3866731"/>
                  <atom elementType="Hf"
                        id="a14"
                        x3="5.76601792"
                        xFract="0.82142104"
                        y3="0.4532347"
                        yFract="0.06920733"
                        z3="10.66543895"
                        zFract="0.39549524"/>
                  <atom elementType="Hf"
                        id="a15"
                        x3="5.68194646"
                        xFract="0.37709257"
                        y3="6.36087109"
                        yFract="0.97128244"
                        z3="10.74378759"
                        zFract="0.39840056"/>
                  <atom elementType="Hf"
                        id="a16"
                        x3="7.44736023"
                        xFract="0.85480219"
                        y3="3.40525092"
                        yFract="0.51996973"
                        z3="11.1274031"
                        zFract="0.41262577"/>
                  <atom elementType="O"
                        id="a17"
                        x3="8.47334287"
                        xFract="0.95938998"
                        y3="4.05458016"
                        yFract="0.61912"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.6638974"
                        xFract="0.59934998"
                        y3="3.28396631"
                        yFract="0.50145"
                        z3="0.37889057"
                        zFract="0.01405"/>
                  <atom elementType="O"
                        id="a19"
                        x3="3.41552803"
                        xFract="0.0370"
                        y3="6.41828951"
                        yFract="0.98005003"
                        z3="0.56118952"
                        zFract="0.02081"/>
                  <atom elementType="O"
                        id="a20"
                        x3="3.48446742"
                        xFract="0.35749999"
                        y3="2.17385531"
                        yFract="0.33193999"
                        z3="1.07114117"
                        zFract="0.03972"/>
                  <atom elementType="O"
                        id="a21"
                        x3="7.3535103"
                        xFract="0.6329"
                        y3="6.25043977"
                        yFract="0.95441997"
                        z3="1.40337831"
                        zFract="0.05204"/>
                  <atom elementType="O"
                        id="a22"
                        x3="7.42245013"
                        xFract="0.95340002"
                        y3="2.00600602"
                        yFract="0.30631"
                        z3="1.91332996"
                        zFract="0.07095"/>
                  <atom elementType="O"
                        id="a23"
                        x3="5.17408052"
                        xFract="0.39105001"
                        y3="5.14032916"
                        yFract="0.78491002"
                        z3="2.09562892"
                        zFract="0.07771"/>
                  <atom elementType="O"
                        id="a24"
                        x3="2.36463498"
                        xFract="0.03101"
                        y3="4.36971531"
                        yFract="0.66724002"
                        z3="2.47451949"
                        zFract="0.09176"/>
                  <atom elementType="O"
                        id="a25"
                        x3="5.24303416"
                        xFract="0.65842998"
                        y3="1.62256554"
                        yFract="0.24776"
                        z3="3.16434303"
                        zFract="0.11734"/>
                  <atom elementType="O"
                        id="a26"
                        x3="2.43358883"
                        xFract="0.29839"
                        y3="0.85195169"
                        yFract="0.13009"
                        z3="3.54323387"
                        zFract="0.13139001"/>
                  <atom elementType="O"
                        id="a27"
                        x3="6.93261909"
                        xFract="0.73604"
                        y3="3.98627484"
                        yFract="0.60869002"
                        z3="3.72553282"
                        zFract="0.13815001"/>
                  <atom elementType="O"
                        id="a28"
                        x3="3.48447778"
                        xFract="0.05654"
                        y3="6.29078138"
                        yFract="0.96057999"
                        z3="4.2354842"
                        zFract="0.15706"/>
                  <atom elementType="O"
                        id="a29"
                        x3="4.12316942"
                        xFract="0.33194"
                        y3="3.81835993"
                        yFract="0.58305001"
                        z3="4.56772107"
                        zFract="0.16937999"/>
                  <atom elementType="O"
                        id="a30"
                        x3="7.42242798"
                        xFract="0.65244001"
                        y3="6.12286647"
                        yFract="0.93493998"
                        z3="5.077673"
                        zFract="0.18829"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.9437394"
                        xFract="0.09009"
                        y3="2.708249"
                        yFract="0.41354001"
                        z3="5.25997195"
                        zFract="0.19505"/>
                  <atom elementType="O"
                        id="a32"
                        x3="5.88169395"
                        xFract="0.73005003"
                        y3="1.93763515"
                        yFract="0.29587001"
                        z3="5.63886225"
                        zFract="0.20909999"/>
                  <atom elementType="O"
                        id="a33"
                        x3="5.25347404"
                        xFract="0.36120524"
                        y3="5.70954036"
                        yFract="0.87182655"
                        z3="6.33472782"
                        zFract="0.23490404"/>
                  <atom elementType="O"
                        id="a34"
                        x3="9.1669641"
                        xFract="0.99583435"
                        y3="4.96225174"
                        yFract="0.75771823"
                        z3="6.71938426"
                        zFract="0.24916785"/>
                  <atom elementType="O"
                        id="a35"
                        x3="3.70461511"
                        xFract="0.43561763"
                        y3="1.5515783"
                        yFract="0.2369205"
                        z3="6.88859437"
                        zFract="0.25544249"/>
                  <atom elementType="O"
                        id="a36"
                        x3="7.00165441"
                        xFract="0.75475731"
                        y3="3.87019395"
                        yFract="0.59096488"
                        z3="7.465306"
                        zFract="0.27682808"/>
                  <atom elementType="O"
                        id="a37"
                        x3="0.87200313"
                        xFract="0.02838112"
                        y3="1.37961072"
                        yFract="0.21066166"
                        z3="7.68754568"
                        zFract="0.28506916"/>
                  <atom elementType="O"
                        id="a38"
                        x3="4.18925653"
                        xFract="0.35208021"
                        y3="3.67683785"
                        yFract="0.56144009"
                        z3="8.25387894"
                        zFract="0.3060699"/>
                  <atom elementType="O"
                        id="a39"
                        x3="5.45437389"
                        xFract="0.78835102"
                        y3="0.27380054"
                        yFract="0.04180837"
                        z3="8.44778462"
                        zFract="0.3132603"/>
                  <atom elementType="O"
                        id="a40"
                        x3="5.8675097"
                        xFract="0.41814918"
                        y3="6.17544667"
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                        z3="8.78441608"
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                  <atom elementType="O"
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                        xFract="0.06656143"
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                        z3="9.53606648"
                        zFract="0.35361591"/>
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                        id="a42"
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                        xFract="0.69787486"
                        y3="2.47201443"
                        yFract="0.37746783"
                        z3="9.88283252"
                        zFract="0.36647467"/>
                  <atom elementType="O"
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                  <atom elementType="O"
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                        yFract="0.20932082"
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                  <atom elementType="O"
                        id="a45"
                        x3="7.63896853"
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                        z3="10.80205988"
                        zFract="0.40056141"/>
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                        zFract="0.42237893"/>
                  <atom elementType="O"
                        id="a47"
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                        zFract="0.42621626"/>
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                        y3="3.81544919"
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                        y3="6.49131603"
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                        z3="12.83466352"
                        zFract="0.47593431"/>
                  <atom elementType="O"
                        id="a50"
                        x3="3.35481168"
                        xFract="0.16204717"
                        y3="4.58464637"
                        yFract="0.70005923"
                        z3="13.9257408"
                        zFract="0.51639358"/>
                  <atom elementType="Ga"
                        id="a51"
                        x3="2.31002241"
                        xFract="0.00135383"
                        y3="4.66467128"
                        yFract="0.71227875"
                        z3="12.45068907"
                        zFract="0.46169579"/>
                  <atom elementType="H"
                        id="a52"
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                        yFract="0.64798262"
                        z3="13.61495858"
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                  <atom elementType="H"
                        id="a53"
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                        y3="0.43685737"
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                        z3="13.23025143"
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                  <atom elementType="H"
                        id="a54"
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                        yFract="0.79184583"
                        z3="14.63141842"
                        zFract="0.54256148"/>
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               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
               </bondArray>
               <formula concise="H3GaHf16O34">
                  <atomArray count="3 1 16 34" elementType="H Ga Hf O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3469.5426000000043</scalar>
               </property>
            </molecule>
            <parameterList>
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                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">380.0000</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">0.05</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:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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="4">PAW_PBE Hf_pv 06Sep2000|PAW_PBE O 08Apr2002|PAW_PBE Ga_d 06Jul2010|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Hf O Ga H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">178.49 16.00 69.72 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 6.00 13.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">16 34 1 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
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                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
               </bondArray>
               <formula concise="H3GaHf16O34">
                  <atomArray count="3 1 16 34" elementType="H Ga Hf O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3469.5426000000043</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
