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               <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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Ru 04Feb2005|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Ru O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">101.07 16.00 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">8.00 6.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">72 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.130045164743525</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.824002932606547</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.823139607314154</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="Ru"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a2"
                        x3="1.35500753"
                        xFract="0.16666667"
                        y3="2.13733382"
                        yFract="0.16666667"
                        z3="0.78231396"
                        zFract="0.03427723"/>
                  <atom elementType="Ru"
                        id="a3"
                        x3="1.35500753"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.34694188"
                        zFract="0.10283168"/>
                  <atom elementType="Ru"
                        id="a4"
                        x3="2.71001505"
                        xFract="0.33333333"
                        y3="2.13733382"
                        yFract="0.16666667"
                        z3="3.12925584"
                        zFract="0.13710891"/>
                  <atom elementType="Ru"
                        id="a5"
                        x3="2.70172443"
                        xFract="0.33231358"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.73685104"
                        zFract="0.20754599"/>
                  <atom elementType="Ru"
                        id="a6"
                        x3="1.35500753"
                        xFract="0.16666667"
                        y3="2.13324063"
                        yFract="0.16634748"
                        z3="5.49398926"
                        zFract="0.24072014"/>
                  <atom elementType="Ru"
                        id="a7"
                        x3="1.35500753"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.01069917"
                        zFract="0.30717506"/>
                  <atom elementType="Ru"
                        id="a8"
                        x3="2.74000676"
                        xFract="0.33702233"
                        y3="2.14767247"
                        yFract="0.16747286"
                        z3="7.7261317"
                        zFract="0.33852186"/>
                  <atom elementType="Ru"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.27466764"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a10"
                        x3="1.35500753"
                        xFract="0.16666667"
                        y3="6.41200147"
                        yFract="0.5000"
                        z3="0.78231396"
                        zFract="0.03427723"/>
                  <atom elementType="Ru"
                        id="a11"
                        x3="1.35500753"
                        xFract="0.16666667"
                        y3="4.27466764"
                        yFract="0.33333333"
                        z3="2.34694188"
                        zFract="0.10283168"/>
                  <atom elementType="Ru"
                        id="a12"
                        x3="2.71001505"
                        xFract="0.33333333"
                        y3="6.41200147"
                        yFract="0.5000"
                        z3="3.12925584"
                        zFract="0.13710891"/>
                  <atom elementType="Ru"
                        id="a13"
                        x3="2.70866808"
                        xFract="0.33316765"
                        y3="4.27480709"
                        yFract="0.33334421"
                        z3="4.72598462"
                        zFract="0.20706987"/>
                  <atom elementType="Ru"
                        id="a14"
                        x3="1.35500753"
                        xFract="0.16666667"
                        y3="6.41200147"
                        yFract="0.5000"
                        z3="5.48888824"
                        zFract="0.24049663"/>
                  <atom elementType="Ru"
                        id="a15"
                        x3="1.35500753"
                        xFract="0.16666667"
                        y3="4.26944192"
                        yFract="0.33292584"
                        z3="7.05709119"
                        zFract="0.30920773"/>
                  <atom elementType="Ru"
                        id="a16"
                        x3="2.70758296"
                        xFract="0.33303418"
                        y3="6.41200147"
                        yFract="0.5000"
                        z3="7.70120804"
                        zFract="0.33742983"/>
                  <atom elementType="Ru"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.54933529"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a18"
                        x3="1.35500753"
                        xFract="0.16666667"
                        y3="10.68666911"
                        yFract="0.83333333"
                        z3="0.78231396"
                        zFract="0.03427723"/>
                  <atom elementType="Ru"
                        id="a19"
                        x3="1.35500753"
                        xFract="0.16666667"
                        y3="8.54933529"
                        yFract="0.66666667"
                        z3="2.34694188"
                        zFract="0.10283168"/>
                  <atom elementType="Ru"
                        id="a20"
                        x3="2.71001505"
                        xFract="0.33333333"
                        y3="10.68666911"
                        yFract="0.83333333"
                        z3="3.12925584"
                        zFract="0.13710891"/>
                  <atom elementType="Ru"
                        id="a21"
                        x3="2.70866808"
                        xFract="0.33316765"
                        y3="8.54919584"
                        yFract="0.66665579"
                        z3="4.72598462"
                        zFract="0.20706987"/>
                  <atom elementType="Ru"
                        id="a22"
                        x3="1.35500753"
                        xFract="0.16666667"
                        y3="10.6907623"
                        yFract="0.83365252"
                        z3="5.49398926"
                        zFract="0.24072014"/>
                  <atom elementType="Ru"
                        id="a23"
                        x3="1.35500753"
                        xFract="0.16666667"
                        y3="8.55456101"
                        yFract="0.66707416"
                        z3="7.05709119"
                        zFract="0.30920773"/>
                  <atom elementType="Ru"
                        id="a24"
                        x3="2.74000676"
                        xFract="0.33702233"
                        y3="10.67633046"
                        yFract="0.83252714"
                        z3="7.7261317"
                        zFract="0.33852186"/>
                  <atom elementType="Ru"
                        id="a25"
                        x3="2.71001505"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a26"
                        x3="4.06502258"
                        xFract="0.5000"
                        y3="2.13733382"
                        yFract="0.16666667"
                        z3="0.78231396"
                        zFract="0.03427723"/>
                  <atom elementType="Ru"
                        id="a27"
                        x3="4.06502258"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.34694188"
                        zFract="0.10283168"/>
                  <atom elementType="Ru"
                        id="a28"
                        x3="5.42003011"
                        xFract="0.66666667"
                        y3="2.13733382"
                        yFract="0.16666667"
                        z3="3.12925584"
                        zFract="0.13710891"/>
                  <atom elementType="Ru"
                        id="a29"
                        x3="5.42003011"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.70661074"
                        zFract="0.206221"/>
                  <atom elementType="Ru"
                        id="a30"
                        x3="4.068096"
                        xFract="0.50037803"
                        y3="2.14482721"
                        yFract="0.16725099"
                        z3="5.47982177"
                        zFract="0.24009938"/>
                  <atom elementType="Ru"
                        id="a31"
                        x3="4.09126767"
                        xFract="0.50322816"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.03447822"
                        zFract="0.30821694"/>
                  <atom elementType="Ru"
                        id="a32"
                        x3="5.42003011"
                        xFract="0.66666667"
                        y3="2.14263219"
                        yFract="0.16707983"
                        z3="7.69921511"
                        zFract="0.33734251"/>
                  <atom elementType="Ru"
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                        xFract="0.33333333"
                        y3="4.27466764"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="6.41200147"
                        yFract="0.5000"
                        z3="0.78231396"
                        zFract="0.03427723"/>
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                        id="a35"
                        x3="4.06502258"
                        xFract="0.5000"
                        y3="4.27466764"
                        yFract="0.33333333"
                        z3="2.34694188"
                        zFract="0.10283168"/>
                  <atom elementType="Ru"
                        id="a36"
                        x3="5.42003011"
                        xFract="0.66666667"
                        y3="6.41200147"
                        yFract="0.5000"
                        z3="3.12925584"
                        zFract="0.13710891"/>
                  <atom elementType="Ru"
                        id="a37"
                        x3="5.42003011"
                        xFract="0.66666667"
                        y3="4.27498913"
                        yFract="0.3333584"
                        z3="4.71850932"
                        zFract="0.20674234"/>
                  <atom elementType="Ru"
                        id="a38"
                        x3="4.07001782"
                        xFract="0.50061442"
                        y3="6.41200147"
                        yFract="0.5000"
                        z3="5.49212298"
                        zFract="0.24063836"/>
                  <atom elementType="Ru"
                        id="a39"
                        x3="4.06239682"
                        xFract="0.49967703"
                        y3="4.2644358"
                        yFract="0.33253547"
                        z3="7.05974149"
                        zFract="0.30932385"/>
                  <atom elementType="Ru"
                        id="a40"
                        x3="5.42003011"
                        xFract="0.66666667"
                        y3="6.41200147"
                        yFract="0.5000"
                        z3="7.70786327"
                        zFract="0.33772143"/>
                  <atom elementType="Ru"
                        id="a41"
                        x3="2.71001505"
                        xFract="0.33333333"
                        y3="8.54933529"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a42"
                        x3="4.06502258"
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                        y3="10.68666911"
                        yFract="0.83333333"
                        z3="0.78231396"
                        zFract="0.03427723"/>
                  <atom elementType="Ru"
                        id="a43"
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                        xFract="0.5000"
                        y3="8.54933529"
                        yFract="0.66666667"
                        z3="2.34694188"
                        zFract="0.10283168"/>
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                        xFract="0.66666667"
                        y3="10.68666911"
                        yFract="0.83333333"
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                        y3="10.67917573"
                        yFract="0.83274901"
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                        zFract="0.24009938"/>
                  <atom elementType="Ru"
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                        y3="8.55956713"
                        yFract="0.66746453"
                        z3="7.05974149"
                        zFract="0.30932385"/>
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                        y3="10.68137074"
                        yFract="0.83292017"
                        z3="7.69921511"
                        zFract="0.33734251"/>
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                        yFract="0.0000"
                        z3="0.0000"
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                  <atom elementType="Ru"
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                        yFract="0.33334421"
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                        z3="7.70120804"
                        zFract="0.33742983"/>
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                  <atom elementType="Ru"
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                        z3="0.78231396"
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                        yFract="0.66666667"
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                  <atom elementType="Ru"
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a4 a5" order="S"/>
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            </molecule>
         </module>
      </module>
   </module>
</module>
