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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:idipol">
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                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
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                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a61" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a69" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
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                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a63" order="S"/>
                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a42 a67" order="S"/>
                  <bond atomRefs2="a42 a65" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a69" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a69" order="S"/>
                  <bond atomRefs2="a46 a71" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a71" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a68" order="S"/>
                  <bond atomRefs2="a58 a65" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a69" order="S"/>
                  <bond atomRefs2="a59 a68" order="S"/>
                  <bond atomRefs2="a59 a65" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a72" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a77 a86" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
               </bondArray>
               <formula concise="H10O5KRh72">
                  <atomArray count="10 5 1 72" elementType="H O K Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7528.291299999991</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T16:20:35.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.445777645</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.445777645</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.722888822</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="Rh"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a2"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a4"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a5"
                        x3="11.44203133"
                        xFract="0.99967269"
                        y3="0.00187299"
                        yFract="0.00016364"
                        z3="3.81534473"
                        zFract="0.18411259"/>
                  <atom elementType="Rh"
                        id="a6"
                        x3="1.90620739"
                        xFract="0.16654241"
                        y3="1.90888147"
                        yFract="0.16677604"
                        z3="3.81923753"
                        zFract="0.18430044"/>
                  <atom elementType="Rh"
                        id="a7"
                        x3="11.44354572"
                        xFract="0.999805"
                        y3="1.90387864"
                        yFract="0.16633895"
                        z3="5.66349464"
                        zFract="0.27329658"/>
                  <atom elementType="Rh"
                        id="a8"
                        x3="1.90873634"
                        xFract="0.16676336"
                        y3="0.00016711"
                        yFract="0.0000146"
                        z3="5.6650414"
                        zFract="0.27337122"/>
                  <atom elementType="Rh"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a10"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a12"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a13"
                        x3="11.44500631"
                        xFract="0.99993261"
                        y3="3.81480753"
                        yFract="0.33329387"
                        z3="3.82087671"
                        zFract="0.18437954"/>
                  <atom elementType="Rh"
                        id="a14"
                        x3="1.90301322"
                        xFract="0.16626334"
                        y3="5.72348011"
                        yFract="0.50005166"
                        z3="3.82236316"
                        zFract="0.18445127"/>
                  <atom elementType="Rh"
                        id="a15"
                        x3="0.00746608"
                        xFract="0.0006523"
                        y3="5.71705823"
                        yFract="0.49949059"
                        z3="5.66142816"
                        zFract="0.27319686"/>
                  <atom elementType="Rh"
                        id="a16"
                        x3="1.91097673"
                        xFract="0.1669591"
                        y3="3.81058163"
                        yFract="0.33292466"
                        z3="5.67045049"
                        zFract="0.27363224"/>
                  <atom elementType="Rh"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a18"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a20"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a21"
                        x3="11.44345656"
                        xFract="0.99979721"
                        y3="7.63064758"
                        yFract="0.66667795"
                        z3="3.82921083"
                        zFract="0.18478171"/>
                  <atom elementType="Rh"
                        id="a22"
                        x3="1.90676228"
                        xFract="0.16659089"
                        y3="9.53193649"
                        yFract="0.83279064"
                        z3="3.80890199"
                        zFract="0.18380169"/>
                  <atom elementType="Rh"
                        id="a23"
                        x3="0.02011172"
                        xFract="0.00175713"
                        y3="9.55258273"
                        yFract="0.83459447"
                        z3="5.64226156"
                        zFract="0.27227196"/>
                  <atom elementType="Rh"
                        id="a24"
                        x3="1.9126714"
                        xFract="0.16710716"
                        y3="7.63497877"
                        yFract="0.66705636"
                        z3="5.67945686"
                        zFract="0.27406685"/>
                  <atom elementType="Rh"
                        id="a25"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a26"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a27"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a28"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a29"
                        x3="3.8173549"
                        xFract="0.33351643"
                        y3="0.0067387"
                        yFract="0.00058875"
                        z3="3.81703013"
                        zFract="0.18419392"/>
                  <atom elementType="Rh"
                        id="a30"
                        x3="5.72424526"
                        xFract="0.50011851"
                        y3="1.90124061"
                        yFract="0.16610847"
                        z3="3.82099006"
                        zFract="0.18438501"/>
                  <atom elementType="Rh"
                        id="a31"
                        x3="3.81069254"
                        xFract="0.33293435"
                        y3="1.9031247"
                        yFract="0.16627308"
                        z3="5.66214683"
                        zFract="0.27323154"/>
                  <atom elementType="Rh"
                        id="a32"
                        x3="5.71372442"
                        xFract="0.49919932"
                        y3="11.43583859"
                        yFract="0.99913164"
                        z3="5.67497637"
                        zFract="0.27385064"/>
                  <atom elementType="Rh"
                        id="a33"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a34"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a35"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a36"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a37"
                        x3="3.81276182"
                        xFract="0.33311514"
                        y3="3.81429945"
                        yFract="0.33324948"
                        z3="3.82020508"
                        zFract="0.18434713"/>
                  <atom elementType="Rh"
                        id="a38"
                        x3="5.72120149"
                        xFract="0.49985258"
                        y3="5.72241737"
                        yFract="0.49995881"
                        z3="3.81517936"
                        zFract="0.18410461"/>
                  <atom elementType="Rh"
                        id="a39"
                        x3="3.81845026"
                        xFract="0.33361213"
                        y3="5.7230343"
                        yFract="0.50001271"
                        z3="5.66148577"
                        zFract="0.27319964"/>
                  <atom elementType="Rh"
                        id="a40"
                        x3="5.71574551"
                        xFract="0.4993759"
                        y3="3.81340187"
                        yFract="0.33317106"
                        z3="5.65469943"
                        zFract="0.27287216"/>
                  <atom elementType="Rh"
                        id="a41"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a42"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a43"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a44"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a45"
                        x3="3.81157718"
                        xFract="0.33301164"
                        y3="7.62810341"
                        yFract="0.66645567"
                        z3="3.81726678"
                        zFract="0.18420534"/>
                  <atom elementType="Rh"
                        id="a46"
                        x3="5.72142754"
                        xFract="0.49987233"
                        y3="9.53656699"
                        yFract="0.8331952"
                        z3="3.81624017"
                        zFract="0.1841558"/>
                  <atom elementType="Rh"
                        id="a47"
                        x3="3.8090946"
                        xFract="0.33279474"
                        y3="9.54089293"
                        yFract="0.83357315"
                        z3="5.64761179"
                        zFract="0.27253014"/>
                  <atom elementType="Rh"
                        id="a48"
                        x3="5.72775431"
                        xFract="0.50042509"
                        y3="7.61964269"
                        yFract="0.66571647"
                        z3="5.66299232"
                        zFract="0.27327234"/>
                  <atom elementType="Rh"
                        id="a49"
                        x3="7.63051847"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a50"
                        x3="9.538148"
                        xFract="0.83333333"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a51"
                        x3="7.63051847"
                        xFract="0.66666667"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a52"
                        x3="9.538148"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a53"
                        x3="7.63071053"
                        xFract="0.66668345"
                        y3="11.44215151"
                        yFract="0.99968319"
                        z3="3.82340013"
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                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a77 a86" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
               </bondArray>
               <formula concise="H10O5KRh72">
                  <atomArray count="10 5 1 72" elementType="H O K Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7528.291299999991</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">697.0000</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">0.03</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 Rh 04Feb2005|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Rh O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">102.91 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">9.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">72 5 10 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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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                  <bond atomRefs2="a14 a15" order="S"/>
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                  <bond atomRefs2="a15 a16" order="S"/>
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                  <bond atomRefs2="a17 a18" order="S"/>
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                  <bond atomRefs2="a43 a44" order="S"/>
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                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a69" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a71" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a71" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a67" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
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                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a68" order="S"/>
                  <bond atomRefs2="a58 a65" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a69" order="S"/>
                  <bond atomRefs2="a59 a65" order="S"/>
                  <bond atomRefs2="a59 a68" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a72" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a77 a86" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
               </bondArray>
               <formula concise="H10O5KRh72">
                  <atomArray count="10 5 1 72" elementType="H O K Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7528.291299999991</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T16:20:35.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.445777645</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.722888822</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>
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                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a2"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a4"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a5"
                        x3="11.44218733"
                        xFract="0.99968632"
                        y3="0.002565"
                        yFract="0.0002241"
                        z3="3.8145527"
                        zFract="0.18407437"/>
                  <atom elementType="Rh"
                        id="a6"
                        x3="1.90468213"
                        xFract="0.16640915"
                        y3="1.90920527"
                        yFract="0.16680433"
                        z3="3.81983642"
                        zFract="0.18432934"/>
                  <atom elementType="Rh"
                        id="a7"
                        x3="11.44356003"
                        xFract="0.99980625"
                        y3="1.90463818"
                        yFract="0.16640531"
                        z3="5.6644997"
                        zFract="0.27334508"/>
                  <atom elementType="Rh"
                        id="a8"
                        x3="1.90823662"
                        xFract="0.1667197"
                        y3="0.00062643"
                        yFract="0.00005473"
                        z3="5.66483272"
                        zFract="0.27336115"/>
                  <atom elementType="Rh"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a10"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a12"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a13"
                        x3="11.44187612"
                        xFract="0.99965913"
                        y3="3.8163281"
                        yFract="0.33342672"
                        z3="3.82340925"
                        zFract="0.18450175"/>
                  <atom elementType="Rh"
                        id="a14"
                        x3="1.90251167"
                        xFract="0.16621952"
                        y3="5.72335753"
                        yFract="0.50004095"
                        z3="3.82040568"
                        zFract="0.18435681"/>
                  <atom elementType="Rh"
                        id="a15"
                        x3="0.01078913"
                        xFract="0.00094263"
                        y3="5.72039925"
                        yFract="0.49978249"
                        z3="5.65965635"
                        zFract="0.27311136"/>
                  <atom elementType="Rh"
                        id="a16"
                        x3="1.91234565"
                        xFract="0.1670787"
                        y3="3.81224058"
                        yFract="0.3330696"
                        z3="5.66993014"
                        zFract="0.27360713"/>
                  <atom elementType="Rh"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a18"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a20"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a21"
                        x3="11.44425227"
                        xFract="0.99986673"
                        y3="7.63109545"
                        yFract="0.66671708"
                        z3="3.82779007"
                        zFract="0.18471315"/>
                  <atom elementType="Rh"
                        id="a22"
                        x3="1.90702748"
                        xFract="0.16661406"
                        y3="9.5328003"
                        yFract="0.83286611"
                        z3="3.80861311"
                        zFract="0.18378775"/>
                  <atom elementType="Rh"
                        id="a23"
                        x3="0.02026097"
                        xFract="0.00177017"
                        y3="9.55374905"
                        yFract="0.83469637"
                        z3="5.64087374"
                        zFract="0.27220499"/>
                  <atom elementType="Rh"
                        id="a24"
                        x3="1.91297883"
                        xFract="0.16713402"
                        y3="7.63513054"
                        yFract="0.66706962"
                        z3="5.67863396"
                        zFract="0.27402714"/>
                  <atom elementType="Rh"
                        id="a25"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a26"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a27"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a28"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a29"
                        x3="3.81664011"
                        xFract="0.33345398"
                        y3="0.00621128"
                        yFract="0.00054267"
                        z3="3.81720938"
                        zFract="0.18420257"/>
                  <atom elementType="Rh"
                        id="a30"
                        x3="5.72454594"
                        xFract="0.50014478"
                        y3="1.90083463"
                        yFract="0.166073"
                        z3="3.8205381"
                        zFract="0.1843632"/>
                  <atom elementType="Rh"
                        id="a31"
                        x3="3.80939173"
                        xFract="0.3328207"
                        y3="1.90371885"
                        yFract="0.16632499"
                        z3="5.66138153"
                        zFract="0.27319461"/>
                  <atom elementType="Rh"
                        id="a32"
                        x3="5.71302577"
                        xFract="0.49913828"
                        y3="11.43486764"
                        yFract="0.99904681"
                        z3="5.67409958"
                        zFract="0.27380833"/>
                  <atom elementType="Rh"
                        id="a33"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a34"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a35"
                        x3="3.81525918"
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                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a63" order="S"/>
                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a42 a67" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a65" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a69" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a69" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a71" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a71" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a67" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
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                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
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                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a68" order="S"/>
                  <bond atomRefs2="a58 a65" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a69" order="S"/>
                  <bond atomRefs2="a59 a65" order="S"/>
                  <bond atomRefs2="a59 a68" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a72" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
               </bondArray>
               <formula concise="H10O5KRh72">
                  <atomArray count="10 5 1 72" elementType="H O K Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7528.291299999991</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">697.0000</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">0.03</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 Rh 04Feb2005|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Rh O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">102.91 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">9.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">72 5 10 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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
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                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
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                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
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                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
               </bondArray>
               <formula concise="H10O5KRh72">
                  <atomArray count="10 5 1 72" elementType="H O K Rh"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7528.291299999991</scalar>
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            </molecule>
            <parameterList>
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                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
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               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">697.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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               <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>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a71" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a48 a71" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a67" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a86" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a68" order="S"/>
                  <bond atomRefs2="a58 a65" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a69" order="S"/>
                  <bond atomRefs2="a59 a65" order="S"/>
                  <bond atomRefs2="a59 a68" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a72" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a63 a77" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
               </bondArray>
               <formula concise="H10O5KRh72">
                  <atomArray count="10 5 1 72" elementType="H O K Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7528.291299999991</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T16:20:35.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.445777645</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.445777645</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.722888822</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="Rh"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a2"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a4"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a5"
                        x3="11.44248779"
                        xFract="0.99971257"
                        y3="0.00395623"
                        yFract="0.00034565"
                        z3="3.81298647"
                        zFract="0.18399879"/>
                  <atom elementType="Rh"
                        id="a6"
                        x3="1.90164339"
                        xFract="0.16614366"
                        y3="1.90986214"
                        yFract="0.16686172"
                        z3="3.82104332"
                        zFract="0.18438758"/>
                  <atom elementType="Rh"
                        id="a7"
                        x3="11.44393156"
                        xFract="0.99983871"
                        y3="1.90619778"
                        yFract="0.16654157"
                        z3="5.66635295"
                        zFract="0.27343451"/>
                  <atom elementType="Rh"
                        id="a8"
                        x3="1.90723534"
                        xFract="0.16663222"
                        y3="0.00153373"
                        yFract="0.000134"
                        z3="5.66442489"
                        zFract="0.27334147"/>
                  <atom elementType="Rh"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a10"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a12"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a13"
                        x3="11.43561219"
                        xFract="0.99911186"
                        y3="3.81938778"
                        yFract="0.33369404"
                        z3="3.82851496"
                        zFract="0.18474813"/>
                  <atom elementType="Rh"
                        id="a14"
                        x3="1.90150432"
                        xFract="0.16613151"
                        y3="5.72310755"
                        yFract="0.50001911"
                        z3="3.81653568"
                        zFract="0.18417006"/>
                  <atom elementType="Rh"
                        id="a15"
                        x3="0.01719774"
                        xFract="0.00150254"
                        y3="5.72695059"
                        yFract="0.50035487"
                        z3="5.65631064"
                        zFract="0.27294991"/>
                  <atom elementType="Rh"
                        id="a16"
                        x3="1.91503976"
                        xFract="0.16731408"
                        y3="3.81558813"
                        yFract="0.33336207"
                        z3="5.66894932"
                        zFract="0.2735598"/>
                  <atom elementType="Rh"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a18"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a20"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a21"
                        x3="0.00005998"
                        xFract="0.00000524"
                        y3="7.63195537"
                        yFract="0.66679221"
                        z3="3.82498067"
                        zFract="0.18457758"/>
                  <atom elementType="Rh"
                        id="a22"
                        x3="1.90755857"
                        xFract="0.16666046"
                        y3="9.5345182"
                        yFract="0.8330162"
                        z3="3.80804054"
                        zFract="0.18376012"/>
                  <atom elementType="Rh"
                        id="a23"
                        x3="0.02054838"
                        xFract="0.00179528"
                        y3="9.55606282"
                        yFract="0.83489852"
                        z3="5.63812299"
                        zFract="0.27207225"/>
                  <atom elementType="Rh"
                        id="a24"
                        x3="1.91359244"
                        xFract="0.16718763"
                        y3="7.63539368"
                        yFract="0.66709261"
                        z3="5.67702047"
                        zFract="0.27394928"/>
                  <atom elementType="Rh"
                        id="a25"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a26"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a27"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a28"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a29"
                        x3="3.81523205"
                        xFract="0.33333096"
                        y3="0.00518196"
                        yFract="0.00045274"
                        z3="3.81759441"
                        zFract="0.18422115"/>
                  <atom elementType="Rh"
                        id="a30"
                        x3="5.72516447"
                        xFract="0.50019882"
                        y3="1.90010874"
                        yFract="0.16600958"
                        z3="3.81976265"
                        zFract="0.18432578"/>
                  <atom elementType="Rh"
                        id="a31"
                        x3="3.80696442"
                        xFract="0.33260863"
                        y3="1.90499975"
                        yFract="0.1664369"
                        z3="5.65998087"
                        zFract="0.27312702"/>
                  <atom elementType="Rh"
                        id="a32"
                        x3="5.71165376"
                        xFract="0.49901841"
                        y3="11.4331058"
                        yFract="0.99889288"
                        z3="5.6724834"
                        zFract="0.27373034"/>
                  <atom elementType="Rh"
                        id="a33"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a34"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a35"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a36"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a37"
                        x3="3.81061677"
                        xFract="0.33292773"
                        y3="3.81535143"
                        yFract="0.33334139"
                        z3="3.81405038"
                        zFract="0.18405013"/>
                  <atom elementType="Rh"
                        id="a38"
                        x3="5.72763619"
                        xFract="0.50041477"
                        y3="5.72048441"
                        yFract="0.49978993"
                        z3="3.81922634"
                        zFract="0.1842999"/>
                  <atom elementType="Rh"
                        id="a39"
                        x3="3.81397965"
                        xFract="0.33322154"
                        y3="5.72449066"
                        yFract="0.50013995"
                        z3="5.65720566"
                        zFract="0.2729931"/>
                  <atom elementType="Rh"
                        id="a40"
                        x3="5.70256822"
                        xFract="0.49822462"
                        y3="3.80852952"
                        yFract="0.33274537"
                        z3="5.64868234"
                        zFract="0.2725818"/>
                  <atom elementType="Rh"
                        id="a41"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a42"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a43"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a44"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a45"
                        x3="3.81360538"
                        xFract="0.33318884"
                        y3="7.62918126"
                        yFract="0.66654984"
                        z3="3.81642481"
                        zFract="0.18416471"/>
                  <atom elementType="Rh"
                        id="a46"
                        x3="5.72129786"
                        xFract="0.499861"
                        y3="9.5355268"
                        yFract="0.83310432"
                        z3="3.81508155"
                        zFract="0.18409989"/>
                  <atom elementType="Rh"
                        id="a47"
                        x3="3.81160729"
                        xFract="0.33301427"
                        y3="9.53898182"
                        yFract="0.83340618"
                        z3="5.64808842"
                        zFract="0.27255314"/>
                  <atom elementType="Rh"
                        id="a48"
                        x3="5.72308889"
                        xFract="0.50001748"
                        y3="7.62482168"
                        yFract="0.66616895"
                        z3="5.66137987"
                        zFract="0.27319453"/>
                  <atom elementType="Rh"
                        id="a49"
                        x3="7.63051847"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a50"
                        x3="9.538148"
                        xFract="0.83333333"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a51"
                        x3="7.63051847"
                        xFract="0.66666667"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a52"
                        x3="9.538148"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a53"
                        x3="7.63100217"
                        xFract="0.66670893"
                        y3="11.4412933"
                        yFract="0.99960821"
                        z3="3.8175082"
                        zFract="0.18421699"/>
                  <atom elementType="Rh"
                        id="a54"
                        x3="9.534918"
                        xFract="0.83305113"
                        y3="1.91788117"
                        yFract="0.16756233"
                        z3="3.81277551"
                        zFract="0.18398861"/>
                  <atom elementType="Rh"
                        id="a55"
                        x3="7.61179146"
                        xFract="0.66503052"
                        y3="1.89241924"
                        yFract="0.16533776"
                        z3="5.64882387"
                        zFract="0.27258863"/>
                  <atom elementType="Rh"
                        id="a56"
                        x3="9.5419504"
                        xFract="0.83366554"
                        y3="11.43131362"
                        yFract="0.9987363"
                        z3="5.69051915"
                        zFract="0.27460067"/>
                  <atom elementType="Rh"
                        id="a57"
                        x3="7.63051847"
                        xFract="0.66666667"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a58"
                        x3="9.538148"
                        xFract="0.83333333"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a59"
                        x3="7.63051847"
                        xFract="0.66666667"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a60"
                        x3="9.538148"
                        xFract="0.83333333"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a61"
                        x3="7.63043365"
                        xFract="0.66665926"
                        y3="3.80781576"
                        yFract="0.33268301"
                        z3="3.81336155"
                        zFract="0.18401689"/>
                  <atom elementType="Rh"
                        id="a62"
                        x3="9.54414307"
                        xFract="0.83385711"
                        y3="5.73578238"
                        yFract="0.50112649"
                        z3="3.83075407"
                        zFract="0.18485618"/>
                  <atom elementType="Rh"
                        id="a63"
                        x3="7.60109515"
                        xFract="0.664096"
                        y3="5.72579742"
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                  <scalar dataType="xsd:double">0.0000</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">697.0000</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">0.03</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 Rh 04Feb2005|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Rh O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">102.91 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">9.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">72 5 10 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
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                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
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                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
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                  <bond atomRefs2="a34 a41" order="S"/>
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                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
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                  <bond atomRefs2="a38 a69" order="S"/>
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                  <bond atomRefs2="a38 a63" order="S"/>
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                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
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                  <bond atomRefs2="a42 a67" order="S"/>
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                  <bond atomRefs2="a42 a65" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a69" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a69" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a71" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a71" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a67" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a86" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a68" order="S"/>
                  <bond atomRefs2="a58 a65" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a69" order="S"/>
                  <bond atomRefs2="a59 a65" order="S"/>
                  <bond atomRefs2="a59 a68" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a72" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a63 a77" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a86" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
               </bondArray>
               <formula concise="H10O5KRh72">
                  <atomArray count="10 5 1 72" elementType="H O K Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7528.291299999991</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T16:20:35.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.445777645</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.445777645</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.722888822</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="Rh"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a2"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a4"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a5"
                        x3="11.44263189"
                        xFract="0.99972516"
                        y3="0.00462421"
                        yFract="0.00040401"
                        z3="3.81222449"
                        zFract="0.18396202"/>
                  <atom elementType="Rh"
                        id="a6"
                        x3="1.90015384"
                        xFract="0.16601352"
                        y3="1.91019075"
                        yFract="0.16689043"
                        z3="3.82164325"
                        zFract="0.18441653"/>
                  <atom elementType="Rh"
                        id="a7"
                        x3="11.44431339"
                        xFract="0.99987207"
                        y3="1.90705987"
                        yFract="0.16661689"
                        z3="5.66724072"
                        zFract="0.27347735"/>
                  <atom elementType="Rh"
                        id="a8"
                        x3="1.90674592"
                        xFract="0.16658946"
                        y3="0.00198928"
                        yFract="0.0001738"
                        z3="5.66423051"
                        zFract="0.27333209"/>
                  <atom elementType="Rh"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a10"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a12"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a13"
                        x3="11.43242695"
                        xFract="0.99883357"
                        y3="3.82088031"
                        yFract="0.33382444"
                        z3="3.83114925"
                        zFract="0.18487525"/>
                  <atom elementType="Rh"
                        id="a14"
                        x3="1.90099293"
                        xFract="0.16608683"
                        y3="5.72297169"
                        yFract="0.50000724"
                        z3="3.81467"
                        zFract="0.18408003"/>
                  <atom elementType="Rh"
                        id="a15"
                        x3="0.02014663"
                        xFract="0.00176018"
                        y3="5.72995934"
                        yFract="0.50061774"
                        z3="5.65476388"
                        zFract="0.27287527"/>
                  <atom elementType="Rh"
                        id="a16"
                        x3="1.91628448"
                        xFract="0.16742283"
                        y3="3.81722247"
                        yFract="0.33350486"
                        z3="5.6685071"
                        zFract="0.27353846"/>
                  <atom elementType="Rh"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a18"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a20"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a21"
                        x3="0.00082604"
                        xFract="0.00007217"
                        y3="7.63235059"
                        yFract="0.66682674"
                        z3="3.82362581"
                        zFract="0.1845122"/>
                  <atom elementType="Rh"
                        id="a22"
                        x3="1.90781987"
                        xFract="0.16668329"
                        y3="9.53535088"
                        yFract="0.83308895"
                        z3="3.80776451"
                        zFract="0.1837468"/>
                  <atom elementType="Rh"
                        id="a23"
                        x3="0.02068126"
                        xFract="0.00180689"
                        y3="9.55718187"
                        yFract="0.83499629"
                        z3="5.63679175"
                        zFract="0.27200801"/>
                  <atom elementType="Rh"
                        id="a24"
                        x3="1.91388408"
                        xFract="0.16721311"
                        y3="7.6355023"
                        yFract="0.6671021"
                        z3="5.67624378"
                        zFract="0.2739118"/>
                  <atom elementType="Rh"
                        id="a25"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a26"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a27"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a28"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a29"
                        x3="3.81456007"
                        xFract="0.33327225"
                        y3="0.00468212"
                        yFract="0.00040907"
                        z3="3.81780019"
                        zFract="0.18423108"/>
                  <atom elementType="Rh"
                        id="a30"
                        x3="5.72557583"
                        xFract="0.50023476"
                        y3="1.89978265"
                        yFract="0.16598109"
                        z3="3.81952433"
                        zFract="0.18431428"/>
                  <atom elementType="Rh"
                        id="a31"
                        x3="3.80587295"
                        xFract="0.33251327"
                        y3="1.90565193"
                        yFract="0.16649388"
                        z3="5.6593368"
                        zFract="0.27309594"/>
                  <atom elementType="Rh"
                        id="a32"
                        x3="5.71112108"
                        xFract="0.49897187"
                        y3="11.43239272"
                        yFract="0.99883058"
                        z3="5.67177655"
                        zFract="0.27369623"/>
                  <atom elementType="Rh"
                        id="a33"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a34"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a35"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a36"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a37"
                        x3="3.80996699"
                        xFract="0.33287096"
                        y3="3.81569309"
                        yFract="0.33337124"
                        z3="3.81210367"
                        zFract="0.18395619"/>
                  <atom elementType="Rh"
                        id="a38"
                        x3="5.72976396"
                        xFract="0.50060067"
                        y3="5.71980945"
                        yFract="0.49973096"
                        z3="3.82062347"
                        zFract="0.18436732"/>
                  <atom elementType="Rh"
                        id="a39"
                        x3="3.812654"
                        xFract="0.33310572"
                        y3="5.72490225"
                        yFract="0.50017591"
                        z3="5.65596685"
                        zFract="0.27293332"/>
                  <atom elementType="Rh"
                        id="a40"
                        x3="5.6989248"
                        xFract="0.4979063"
                        y3="3.80687514"
                        yFract="0.33260083"
                        z3="5.64744539"
                        zFract="0.27252211"/>
                  <atom elementType="Rh"
                        id="a41"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a42"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a43"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a44"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a45"
                        x3="3.81427175"
                        xFract="0.33324706"
                        y3="7.62951765"
                        yFract="0.66657923"
                        z3="3.81616743"
                        zFract="0.18415229"/>
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                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a68" order="S"/>
                  <bond atomRefs2="a58 a65" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a69" order="S"/>
                  <bond atomRefs2="a59 a65" order="S"/>
                  <bond atomRefs2="a59 a68" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a72" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
               </bondArray>
               <formula concise="H10O5KRh72">
                  <atomArray count="10 5 1 72" elementType="H O K Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7528.291299999991</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">697.0000</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">0.03</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 Rh 04Feb2005|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Rh O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">102.91 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">9.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">72 5 10 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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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                  <bond atomRefs2="a88 a73" order="S"/>
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               <formula concise="H10O5KRh72">
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               <property dictRef="cml:molmass">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
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               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
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               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
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               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
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               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T16:20:35.000</scalar>
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            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.445777645</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.722888822</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>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
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                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
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                        y3="0.00531153"
                        yFract="0.00046406"
                        z3="3.81145898"
                        zFract="0.18392508"/>
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                        xFract="0.16587377"
                        y3="1.91051993"
                        yFract="0.16691919"
                        z3="3.82225416"
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                        y3="1.90809366"
                        yFract="0.16670721"
                        z3="5.66842876"
                        zFract="0.27353468"/>
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                        x3="1.90615829"
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                        y3="0.00245397"
                        yFract="0.0002144"
                        z3="5.66403758"
                        zFract="0.27332278"/>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
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                        xFract="0.16666667"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.72288882"
                        yFract="0.5000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a12"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="3.81525918"
                        yFract="0.33333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
                  <atom elementType="Rh"
                        id="a13"
                        x3="11.42913606"
                        xFract="0.99854605"
                        y3="3.82233015"
                        yFract="0.33395111"
                        z3="3.83391659"
                        zFract="0.18500879"/>
                  <atom elementType="Rh"
                        id="a14"
                        x3="1.90036959"
                        xFract="0.16603237"
                        y3="5.7228237"
                        yFract="0.49999431"
                        z3="3.8127983"
                        zFract="0.18398971"/>
                  <atom elementType="Rh"
                        id="a15"
                        x3="0.02301597"
                        xFract="0.00201087"
                        y3="5.73283429"
                        yFract="0.50086892"
                        z3="5.65323391"
                        zFract="0.27280144"/>
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                        id="a16"
                        x3="1.91723242"
                        xFract="0.16750565"
                        y3="3.81882923"
                        yFract="0.33364524"
                        z3="5.66807792"
                        zFract="0.27351775"/>
                  <atom elementType="Rh"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a18"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.538148"
                        yFract="0.83333333"
                        z3="1.90762957"
                        zFract="0.09205423"/>
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                        id="a20"
                        x3="1.90762965"
                        xFract="0.16666667"
                        y3="7.63051847"
                        yFract="0.66666667"
                        z3="1.90762957"
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                  <atom elementType="Rh"
                        id="a21"
                        x3="0.00158272"
                        xFract="0.00013828"
                        y3="7.63273368"
                        yFract="0.66686021"
                        z3="3.82226846"
                        zFract="0.1844467"/>
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                        id="a22"
                        x3="1.90805325"
                        xFract="0.16670368"
                        y3="9.53619295"
                        yFract="0.83316252"
                        z3="3.80748682"
                        zFract="0.1837334"/>
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                        id="a23"
                        x3="0.02080636"
                        xFract="0.00181782"
                        y3="9.55830665"
                        yFract="0.83509456"
                        z3="5.63546258"
                        zFract="0.27194387"/>
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                        id="a24"
                        x3="1.91407602"
                        xFract="0.16722988"
                        y3="7.63560532"
                        yFract="0.6671111"
                        z3="5.67546253"
                        zFract="0.2738741"/>
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                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a26"
                        x3="5.72288882"
                        xFract="0.5000"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a27"
                        x3="3.81525918"
                        xFract="0.33333333"
                        y3="1.90762965"
                        yFract="0.16666667"
                        z3="1.90762957"
                        zFract="0.09205423"/>
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                        x3="5.72288882"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.90762957"
                        zFract="0.09205423"/>
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                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a34 a65" order="S"/>
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                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a61" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a38 a69" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a63" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a42 a67" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a65" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
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                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
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                  <bond atomRefs2="a59 a65" order="S"/>
                  <bond atomRefs2="a59 a68" order="S"/>
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                  <bond atomRefs2="a59 a60" order="S"/>
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                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a72" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
               </bondArray>
               <formula concise="H10O5KRh72">
                  <atomArray count="10 5 1 72" elementType="H O K Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7528.291299999991</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">697.0000</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">0.03</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 Rh 04Feb2005|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Rh O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">102.91 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">9.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">72 5 10 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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                  <bond atomRefs2="a71 a72" order="S"/>
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                  <bond atomRefs2="a74 a80" order="S"/>
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                  <bond atomRefs2="a77 a85" order="S"/>
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                  <bond atomRefs2="a88 a73" order="S"/>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
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               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
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         <module dictRef="cc:calculation" id="calculation">
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                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
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               </bondArray>
               <formula concise="H10O5KRh72">
                  <atomArray count="10 5 1 72" elementType="H O K Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7528.291299999991</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
