<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-11T15:31:47.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.297222228</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.170417943</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">26.590678656</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Hf"
                        id="a1"
                        x3="3.61547911"
                        xFract="0.57413872"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="0.87742831"
                        zFract="0.03299759"/>
                  <atom elementType="Hf"
                        id="a2"
                        x3="3.61547911"
                        xFract="0.57413872"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="0.87742831"
                        zFract="0.03299759"/>
                  <atom elementType="Hf"
                        id="a3"
                        x3="0.466868"
                        xFract="0.07413872"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="0.87742831"
                        zFract="0.03299759"/>
                  <atom elementType="Hf"
                        id="a4"
                        x3="0.466868"
                        xFract="0.07413872"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="0.87742831"
                        zFract="0.03299759"/>
                  <atom elementType="Hf"
                        id="a5"
                        x3="5.65665266"
                        xFract="0.89827744"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="3.82485667"
                        zFract="0.14384201"/>
                  <atom elementType="Hf"
                        id="a6"
                        x3="5.65665266"
                        xFract="0.89827744"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="3.82485667"
                        zFract="0.14384201"/>
                  <atom elementType="Hf"
                        id="a7"
                        x3="2.50804155"
                        xFract="0.39827744"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="3.82485667"
                        zFract="0.14384201"/>
                  <atom elementType="Hf"
                        id="a8"
                        x3="2.50804155"
                        xFract="0.39827744"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="3.82485667"
                        zFract="0.14384201"/>
                  <atom elementType="Hf"
                        id="a9"
                        x3="1.43242486"
                        xFract="0.22746932"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="6.80108458"
                        zFract="0.2557695"/>
                  <atom elementType="Hf"
                        id="a10"
                        x3="1.43242486"
                        xFract="0.22746932"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="6.80108458"
                        zFract="0.2557695"/>
                  <atom elementType="Hf"
                        id="a11"
                        x3="4.54601794"
                        xFract="0.72190845"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="6.74816621"
                        zFract="0.25377939"/>
                  <atom elementType="Hf"
                        id="a12"
                        x3="4.54601794"
                        xFract="0.72190845"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="6.74816621"
                        zFract="0.25377939"/>
                  <atom elementType="Hf"
                        id="a13"
                        x3="3.52656372"
                        xFract="0.56001894"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="9.73980662"
                        zFract="0.3662865"/>
                  <atom elementType="Hf"
                        id="a14"
                        x3="3.52656372"
                        xFract="0.56001894"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="9.73980662"
                        zFract="0.3662865"/>
                  <atom elementType="Hf"
                        id="a15"
                        x3="0.28218558"
                        xFract="0.04481112"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="9.62130047"
                        zFract="0.36182982"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.8731415"
                        xFract="0.77385573"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="0.00646313"
                        zFract="0.00024306"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.8731415"
                        xFract="0.77385573"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="0.00646313"
                        zFract="0.00024306"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.33722988"
                        xFract="0.21235234"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="0.27467932"
                        zFract="0.01032991"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.33722988"
                        xFract="0.21235234"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="0.27467932"
                        zFract="0.01032991"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.74511729"
                        xFract="0.43592511"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="1.48017731"
                        zFract="0.05566527"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.74511729"
                        xFract="0.43592511"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="1.48017731"
                        zFract="0.05566527"/>
                  <atom elementType="O"
                        id="a22"
                        x3="5.50642764"
                        xFract="0.87442168"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="1.74839349"
                        zFract="0.06575212"/>
                  <atom elementType="O"
                        id="a23"
                        x3="5.50642764"
                        xFract="0.87442168"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="1.74839349"
                        zFract="0.06575212"/>
                  <atom elementType="O"
                        id="a24"
                        x3="0.61709283"
                        xFract="0.09799445"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="2.95389175"
                        zFract="0.11108749"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.61709283"
                        xFract="0.09799445"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="2.95389175"
                        zFract="0.11108749"/>
                  <atom elementType="O"
                        id="a26"
                        x3="3.37840343"
                        xFract="0.53649106"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="3.22210767"
                        zFract="0.12117433"/>
                  <atom elementType="O"
                        id="a27"
                        x3="3.37840343"
                        xFract="0.53649106"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="3.22210767"
                        zFract="0.12117433"/>
                  <atom elementType="O"
                        id="a28"
                        x3="4.78629084"
                        xFract="0.76006383"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="4.42760566"
                        zFract="0.16650969"/>
                  <atom elementType="O"
                        id="a29"
                        x3="4.78629084"
                        xFract="0.76006383"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="4.42760566"
                        zFract="0.16650969"/>
                  <atom elementType="O"
                        id="a30"
                        x3="1.25037896"
                        xFract="0.1985604"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="4.69582185"
                        zFract="0.17659654"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.25037896"
                        xFract="0.1985604"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="4.69582185"
                        zFract="0.17659654"/>
                  <atom elementType="O"
                        id="a32"
                        x3="2.66305567"
                        xFract="0.42289371"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="5.90121773"
                        zFract="0.22192806"/>
                  <atom elementType="O"
                        id="a33"
                        x3="2.66305567"
                        xFract="0.42289371"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="5.90121773"
                        zFract="0.22192806"/>
                  <atom elementType="O"
                        id="a34"
                        x3="5.41375123"
                        xFract="0.85970465"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="6.1682844"
                        zFract="0.23197168"/>
                  <atom elementType="O"
                        id="a35"
                        x3="5.41375123"
                        xFract="0.85970465"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="6.1682844"
                        zFract="0.23197168"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.54827212"
                        xFract="0.08706571"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="7.39538785"
                        zFract="0.27811956"/>
                  <atom elementType="O"
                        id="a37"
                        x3="0.54827212"
                        xFract="0.08706571"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="7.39538785"
                        zFract="0.27811956"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.30566069"
                        xFract="0.5249395"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="7.66433634"
                        zFract="0.28823395"/>
                  <atom elementType="O"
                        id="a39"
                        x3="3.30566069"
                        xFract="0.5249395"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="7.66433634"
                        zFract="0.28823395"/>
                  <atom elementType="O"
                        id="a40"
                        x3="4.71472115"
                        xFract="0.74869855"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="8.79889545"
                        zFract="0.3309015"/>
                  <atom elementType="O"
                        id="a41"
                        x3="4.71472115"
                        xFract="0.74869855"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="8.79889545"
                        zFract="0.3309015"/>
                  <atom elementType="O"
                        id="a42"
                        x3="1.16219827"
                        xFract="0.18455729"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="9.05052012"
                        zFract="0.34036439"/>
                  <atom elementType="O"
                        id="a43"
                        x3="1.16219827"
                        xFract="0.18455729"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="9.05052012"
                        zFract="0.34036439"/>
                  <atom elementType="O"
                        id="a44"
                        x3="2.58422156"
                        xFract="0.41037484"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="10.36645904"
                        zFract="0.38985312"/>
                  <atom elementType="O"
                        id="a45"
                        x3="2.58422156"
                        xFract="0.41037484"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="10.36645904"
                        zFract="0.38985312"/>
                  <atom elementType="O"
                        id="a46"
                        x3="5.40709349"
                        xFract="0.8586474"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="10.56463112"
                        zFract="0.39730581"/>
                  <atom elementType="O"
                        id="a47"
                        x3="5.40709349"
                        xFract="0.8586474"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="10.56463112"
                        zFract="0.39730581"/>
                  <atom elementType="In"
                        id="a48"
                        x3="0.28218558"
                        xFract="0.04481112"
                        y3="4.58151123"
                        yFract="0.63894619"
                        z3="9.62130047"
                        zFract="0.36182982"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
               </bondArray>
               <formula concise="Hf15InO32">
                  <atomArray count="15 1 32" elementType="Hf In O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3304.1488000000045</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <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">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">355.0000</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="3">PAW_PBE Hf_pv 06Sep2000|PAW_PBE O 08Apr2002|PAW_PBE In_d 06Sep2000</array>
                  <array dictRef="cc:atomType" size="3">Hf O In</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">178.49 16.00114 .82</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.00 6.00 13.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">15 32 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="48">-0.001 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.012 -0.002 -0.007 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="48">-0.001 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.001 -0.017 -0.003 -0.011 0.014 0.014 0.000 0.000 0.001 0.001 0.005 0.004 0.001 0.002 0.001 0.000 0.001 0.001 0.002 0.001 0.001 0.001 0.005 0.003 0.002 0.002 0.023 0.012 0.028 0.049 0.103 0.017 0.014 0.010 0.504 0.022 -0.008</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.002</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.820</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.020</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.802</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-464.69811122</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-464.69083106</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-464.69447114</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.8975</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2613015E-06</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.2972222283</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.1704179433</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">26.5906786561</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Hf"
                        id="a1"
                        x3="3.61547909"
                        xFract="0.57413872"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="0.87742836"
                        zFract="0.03299759"/>
                  <atom elementType="Hf"
                        id="a2"
                        x3="3.61547909"
                        xFract="0.57413872"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="0.87742836"
                        zFract="0.03299759"/>
                  <atom elementType="Hf"
                        id="a3"
                        x3="0.46686798"
                        xFract="0.07413872"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="0.87742836"
                        zFract="0.03299759"/>
                  <atom elementType="Hf"
                        id="a4"
                        x3="0.46686798"
                        xFract="0.07413872"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="0.87742836"
                        zFract="0.03299759"/>
                  <atom elementType="Hf"
                        id="a5"
                        x3="5.65665263"
                        xFract="0.89827744"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="3.82485673"
                        zFract="0.14384201"/>
                  <atom elementType="Hf"
                        id="a6"
                        x3="5.65665263"
                        xFract="0.89827744"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="3.82485673"
                        zFract="0.14384201"/>
                  <atom elementType="Hf"
                        id="a7"
                        x3="2.50804152"
                        xFract="0.39827744"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="3.82485673"
                        zFract="0.14384201"/>
                  <atom elementType="Hf"
                        id="a8"
                        x3="2.50804152"
                        xFract="0.39827744"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="3.82485673"
                        zFract="0.14384201"/>
                  <atom elementType="Hf"
                        id="a9"
                        x3="1.35822556"
                        xFract="0.21568646"
                        y3="2.70432524"
                        yFract="0.37715029"
                        z3="6.77314283"
                        zFract="0.25471869"/>
                  <atom elementType="Hf"
                        id="a10"
                        x3="1.45850602"
                        xFract="0.23161101"
                        y3="6.21872806"
                        yFract="0.86727554"
                        z3="6.79293413"
                        zFract="0.25546298"/>
                  <atom elementType="Hf"
                        id="a11"
                        x3="4.51323603"
                        xFract="0.71670268"
                        y3="0.8798011"
                        yFract="0.12269872"
                        z3="6.77201011"
                        zFract="0.25467609"/>
                  <atom elementType="Hf"
                        id="a12"
                        x3="4.61276751"
                        xFract="0.73250829"
                        y3="4.49226731"
                        yFract="0.62650007"
                        z3="6.81704265"
                        zFract="0.25636964"/>
                  <atom elementType="Hf"
                        id="a13"
                        x3="3.40142962"
                        xFract="0.54014762"
                        y3="2.70764396"
                        yFract="0.37761313"
                        z3="9.70217563"
                        zFract="0.36487131"/>
                  <atom elementType="Hf"
                        id="a14"
                        x3="3.49095623"
                        xFract="0.55436446"
                        y3="6.23726143"
                        yFract="0.86986023"
                        z3="9.76931316"
                        zFract="0.36739616"/>
                  <atom elementType="Hf"
                        id="a15"
                        x3="0.33593955"
                        xFract="0.05334726"
                        y3="0.8084989"
                        yFract="0.11275478"
                        z3="9.59231732"
                        zFract="0.36073985"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.87314153"
                        xFract="0.77385573"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="0.00646325"
                        zFract="0.00024306"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.87314153"
                        xFract="0.77385573"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="0.00646325"
                        zFract="0.00024306"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.33722989"
                        xFract="0.21235234"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="0.27467929"
                        zFract="0.01032991"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.33722989"
                        xFract="0.21235234"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="0.27467929"
                        zFract="0.01032991"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.74511731"
                        xFract="0.43592511"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="1.48017735"
                        zFract="0.05566527"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.74511731"
                        xFract="0.43592511"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="1.48017735"
                        zFract="0.05566527"/>
                  <atom elementType="O"
                        id="a22"
                        x3="5.50642765"
                        xFract="0.87442168"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="1.74839356"
                        zFract="0.06575212"/>
                  <atom elementType="O"
                        id="a23"
                        x3="5.50642765"
                        xFract="0.87442168"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="1.74839356"
                        zFract="0.06575212"/>
                  <atom elementType="O"
                        id="a24"
                        x3="0.61709283"
                        xFract="0.09799445"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="2.95389162"
                        zFract="0.11108748"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.61709283"
                        xFract="0.09799445"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="2.95389162"
                        zFract="0.11108748"/>
                  <atom elementType="O"
                        id="a26"
                        x3="3.37840343"
                        xFract="0.53649106"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="3.22210766"
                        zFract="0.12117433"/>
                  <atom elementType="O"
                        id="a27"
                        x3="3.37840343"
                        xFract="0.53649106"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="3.22210766"
                        zFract="0.12117433"/>
                  <atom elementType="O"
                        id="a28"
                        x3="4.78629084"
                        xFract="0.76006383"
                        y3="0.89630224"
                        yFract="0.1250"
                        z3="4.42760571"
                        zFract="0.16650969"/>
                  <atom elementType="O"
                        id="a29"
                        x3="4.78629084"
                        xFract="0.76006383"
                        y3="4.48151121"
                        yFract="0.6250"
                        z3="4.42760571"
                        zFract="0.16650969"/>
                  <atom elementType="O"
                        id="a30"
                        x3="1.25037896"
                        xFract="0.1985604"
                        y3="2.68890673"
                        yFract="0.3750"
                        z3="4.69582193"
                        zFract="0.17659654"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.25037896"
                        xFract="0.1985604"
                        y3="6.2741157"
                        yFract="0.8750"
                        z3="4.69582193"
                        zFract="0.17659654"/>
                  <atom elementType="O"
                        id="a32"
                        x3="2.66241417"
                        xFract="0.42279184"
                        y3="0.87263571"
                        yFract="0.12169942"
                        z3="5.89700437"
                        zFract="0.22176961"/>
                  <atom elementType="O"
                        id="a33"
                        x3="2.71174683"
                        xFract="0.43062587"
                        y3="4.52499929"
                        yFract="0.63106493"
                        z3="5.90204682"
                        zFract="0.22195924"/>
                  <atom elementType="O"
                        id="a34"
                        x3="5.38573847"
                        xFract="0.85525622"
                        y3="2.64409529"
                        yFract="0.36875051"
                        z3="6.20115886"
                        zFract="0.233208"/>
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                        id="a35"
                        x3="5.41187224"
                        xFract="0.85940627"
                        y3="6.31458598"
                        yFract="0.88064406"
                        z3="6.17651813"
                        zFract="0.23228133"/>
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                        id="a36"
                        x3="0.61123793"
                        xFract="0.09706469"
                        y3="0.87818524"
                        yFract="0.12247337"
                        z3="7.46396273"
                        zFract="0.28069847"/>
                  <atom elementType="O"
                        id="a37"
                        x3="0.48299637"
                        xFract="0.07669991"
                        y3="4.47499686"
                        yFract="0.6240915"
                        z3="7.15912863"
                        zFract="0.26923452"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.20247802"
                        xFract="0.50855407"
                        y3="2.71153917"
                        yFract="0.37815636"
                        z3="7.67516452"
                        zFract="0.28864117"/>
                  <atom elementType="O"
                        id="a39"
                        x3="3.36896385"
                        xFract="0.53499205"
                        y3="6.27814507"
                        yFract="0.87556194"
                        z3="7.70893092"
                        zFract="0.28991103"/>
                  <atom elementType="O"
                        id="a40"
                        x3="4.73150921"
                        xFract="0.7513645"
                        y3="1.04559967"
                        yFract="0.1458213"
                        z3="8.82533029"
                        zFract="0.33189564"/>
                  <atom elementType="O"
                        id="a41"
                        x3="4.68881461"
                        xFract="0.74458459"
                        y3="4.38587189"
                        yFract="0.61166196"
                        z3="8.88780824"
                        zFract="0.33424526"/>
                  <atom elementType="O"
                        id="a42"
                        x3="1.13690579"
                        xFract="0.18054084"
                        y3="2.72747836"
                        yFract="0.38037927"
                        z3="9.18982711"
                        zFract="0.34560333"/>
                  <atom elementType="O"
                        id="a43"
                        x3="1.22461863"
                        xFract="0.19446965"
                        y3="6.19203123"
                        yFract="0.86355235"
                        z3="9.04814816"
                        zFract="0.34027519"/>
                  <atom elementType="O"
                        id="a44"
                        x3="2.55214805"
                        xFract="0.40528156"
                        y3="0.86046789"
                        yFract="0.12000247"
                        z3="10.35987065"
                        zFract="0.38960535"/>
                  <atom elementType="O"
                        id="a45"
                        x3="2.68277155"
                        xFract="0.42602459"
                        y3="4.49757341"
                        yFract="0.62724006"
                        z3="10.54417123"
                        zFract="0.39653637"/>
                  <atom elementType="O"
                        id="a46"
                        x3="5.38670372"
                        xFract="0.8554095"
                        y3="2.6389304"
                        yFract="0.36803021"
                        z3="10.73743675"
                        zFract="0.40380454"/>
                  <atom elementType="O"
                        id="a47"
                        x3="5.4025455"
                        xFract="0.85792518"
                        y3="6.41223984"
                        yFract="0.89426305"
                        z3="10.59309604"
                        zFract="0.39837629"/>
                  <atom elementType="In"
                        id="a48"
                        x3="0.26211139"
                        xFract="0.04162333"
                        y3="4.52618508"
                        yFract="0.6312303"
                        z3="10.00672991"
                        zFract="0.37632473"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
               </bondArray>
               <formula concise="Hf15InO32">
                  <atomArray count="15 1 32" elementType="Hf In O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3304.1488000000045</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
