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                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a146 a152" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a147 a153" order="S"/>
                  <bond atomRefs2="a147 a152" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a154" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a153" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a155" order="S"/>
                  <bond atomRefs2="a149 a154" order="S"/>
                  <bond atomRefs2="a150 a156" order="S"/>
                  <bond atomRefs2="a150 a155" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a156" order="S"/>
                  <bond atomRefs2="a151 a157" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a158" order="S"/>
                  <bond atomRefs2="a153 a158" order="S"/>
                  <bond atomRefs2="a153 a159" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a160" order="S"/>
                  <bond atomRefs2="a154 a159" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a161" order="S"/>
                  <bond atomRefs2="a155 a160" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a156 a162" order="S"/>
                  <bond atomRefs2="a157 a163" order="S"/>
                  <bond atomRefs2="a157 a162" order="S"/>
                  <bond atomRefs2="a158 a164" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a165" order="S"/>
                  <bond atomRefs2="a159 a164" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a160 a165" order="S"/>
                  <bond atomRefs2="a160 a166" order="S"/>
                  <bond atomRefs2="a161 a166" order="S"/>
                  <bond atomRefs2="a161 a167" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a168" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a167" order="S"/>
                  <bond atomRefs2="a163 a168" order="S"/>
                  <bond atomRefs2="a163 a169" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a164 a170" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a165 a171" order="S"/>
                  <bond atomRefs2="a165 a170" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a166 a172" order="S"/>
                  <bond atomRefs2="a166 a171" order="S"/>
                  <bond atomRefs2="a167 a172" order="S"/>
                  <bond atomRefs2="a167 a173" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a168 a169" order="S"/>
                  <bond atomRefs2="a168 a174" order="S"/>
                  <bond atomRefs2="a168 a173" order="S"/>
                  <bond atomRefs2="a169 a175" order="S"/>
                  <bond atomRefs2="a169 a174" order="S"/>
                  <bond atomRefs2="a170 a171" order="S"/>
                  <bond atomRefs2="a170 a176" order="S"/>
                  <bond atomRefs2="a171 a176" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
                  <bond atomRefs2="a171 a177" order="S"/>
                  <bond atomRefs2="a172 a178" order="S"/>
                  <bond atomRefs2="a172 a177" order="S"/>
                  <bond atomRefs2="a172 a173" order="S"/>
                  <bond atomRefs2="a173 a179" order="S"/>
                  <bond atomRefs2="a173 a178" order="S"/>
                  <bond atomRefs2="a173 a174" order="S"/>
                  <bond atomRefs2="a174 a180" order="S"/>
                  <bond atomRefs2="a174 a175" order="S"/>
                  <bond atomRefs2="a174 a179" order="S"/>
                  <bond atomRefs2="a175 a181" order="S"/>
                  <bond atomRefs2="a175 a180" order="S"/>
                  <bond atomRefs2="a176 a177" order="S"/>
                  <bond atomRefs2="a177 a178" order="S"/>
                  <bond atomRefs2="a178 a179" order="S"/>
                  <bond atomRefs2="a179 a180" order="S"/>
                  <bond atomRefs2="a180 a181" order="S"/>
                  <bond atomRefs2="a182 a188" order="S"/>
                  <bond atomRefs2="a182 a183" order="S"/>
                  <bond atomRefs2="a183 a189" order="S"/>
                  <bond atomRefs2="a183 a188" order="S"/>
                  <bond atomRefs2="a183 a184" order="S"/>
                  <bond atomRefs2="a184 a190" order="S"/>
                  <bond atomRefs2="a184 a185" order="S"/>
                  <bond atomRefs2="a184 a189" order="S"/>
                  <bond atomRefs2="a185 a191" order="S"/>
                  <bond atomRefs2="a185 a190" order="S"/>
                  <bond atomRefs2="a185 a186" order="S"/>
                  <bond atomRefs2="a186 a191" order="S"/>
                  <bond atomRefs2="a186 a192" order="S"/>
                  <bond atomRefs2="a186 a187" order="S"/>
                  <bond atomRefs2="a187 a192" order="S"/>
                  <bond atomRefs2="a187 a193" order="S"/>
                  <bond atomRefs2="a188 a194" order="S"/>
                  <bond atomRefs2="a188 a189" order="S"/>
                  <bond atomRefs2="a189 a194" order="S"/>
                  <bond atomRefs2="a189 a195" order="S"/>
                  <bond atomRefs2="a189 a190" order="S"/>
                  <bond atomRefs2="a190 a191" order="S"/>
                  <bond atomRefs2="a190 a195" order="S"/>
                  <bond atomRefs2="a191 a196" order="S"/>
                  <bond atomRefs2="a191 a192" order="S"/>
                  <bond atomRefs2="a192 a193" order="S"/>
                  <bond atomRefs2="a192 a196" order="S"/>
                  <bond atomRefs2="a192 a197" order="S"/>
                  <bond atomRefs2="a193 a198" order="S"/>
                  <bond atomRefs2="a193 a197" order="S"/>
                  <bond atomRefs2="a194 a195" order="S"/>
                  <bond atomRefs2="a196 a197" order="S"/>
                  <bond atomRefs2="a197 a198" order="S"/>
               </bondArray>
               <formula concise="Ni109Ru89">
                  <atomArray count="109 89" elementType="Ni Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">15392.810599999984</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1802.0000</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>
               <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="2">PAW_PBE Ni 02Aug2007|PAW_PBE Ru 04Feb2005</array>
                  <array dictRef="cc:atomType" size="2">Ni Ru</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.69101 .07</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.00 8.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">109 89</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">15.8040003774</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.804000377855486</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.27409935</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.11691947"
                        xFract="0.12240166"
                        y3="0.31607073"
                        yFract="0.02309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.43391951"
                        xFract="0.12240166"
                        y3="2.5971817"
                        yFract="0.18976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.75091954"
                        xFract="0.12240166"
                        y3="4.87829267"
                        yFract="0.35642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.06791957"
                        xFract="0.12240166"
                        y3="7.15940363"
                        yFract="0.52309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="7.3849196"
                        xFract="0.12240166"
                        y3="9.4405146"
                        yFract="0.68976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.70191963"
                        xFract="0.12240166"
                        y3="11.72162557"
                        yFract="0.85642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.75091954"
                        xFract="0.28906833"
                        y3="0.31607073"
                        yFract="0.02309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.06791957"
                        xFract="0.28906833"
                        y3="2.5971817"
                        yFract="0.18976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="7.3849196"
                        xFract="0.28906833"
                        y3="4.87829267"
                        yFract="0.35642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="8.70191963"
                        xFract="0.28906833"
                        y3="7.15940363"
                        yFract="0.52309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="10.01891966"
                        xFract="0.28906833"
                        y3="9.4405146"
                        yFract="0.68976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="11.33591969"
                        xFract="0.28906833"
                        y3="11.72162557"
                        yFract="0.85642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="7.3849196"
                        xFract="0.455735"
                        y3="0.31607073"
                        yFract="0.02309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.70191963"
                        xFract="0.455735"
                        y3="2.5971817"
                        yFract="0.18976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="10.01891966"
                        xFract="0.455735"
                        y3="4.87829267"
                        yFract="0.35642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="11.33591969"
                        xFract="0.455735"
                        y3="7.15940363"
                        yFract="0.52309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="12.65291973"
                        xFract="0.455735"
                        y3="9.4405146"
                        yFract="0.68976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="13.96991976"
                        xFract="0.455735"
                        y3="11.72162557"
                        yFract="0.85642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="10.01891966"
                        xFract="0.62240166"
                        y3="0.31607073"
                        yFract="0.02309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="11.33591969"
                        xFract="0.62240166"
                        y3="2.5971817"
                        yFract="0.18976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="12.65291973"
                        xFract="0.62240166"
                        y3="4.87829267"
                        yFract="0.35642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="13.96991976"
                        xFract="0.62240166"
                        y3="7.15940363"
                        yFract="0.52309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="15.28691979"
                        xFract="0.62240166"
                        y3="9.4405146"
                        yFract="0.68976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="16.60391982"
                        xFract="0.62240166"
                        y3="11.72162557"
                        yFract="0.85642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="12.65291973"
                        xFract="0.78906833"
                        y3="0.31607073"
                        yFract="0.02309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="13.96991976"
                        xFract="0.78906833"
                        y3="2.5971817"
                        yFract="0.18976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="15.28691979"
                        xFract="0.78906833"
                        y3="4.87829267"
                        yFract="0.35642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="16.60391982"
                        xFract="0.78906833"
                        y3="7.15940363"
                        yFract="0.52309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="17.92091985"
                        xFract="0.78906833"
                        y3="9.4405146"
                        yFract="0.68976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="19.23791988"
                        xFract="0.78906833"
                        y3="11.72162557"
                        yFract="0.85642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="15.28691979"
                        xFract="0.955735"
                        y3="0.31607073"
                        yFract="0.02309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="16.60391982"
                        xFract="0.955735"
                        y3="2.5971817"
                        yFract="0.18976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="17.92091985"
                        xFract="0.955735"
                        y3="4.87829267"
                        yFract="0.35642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="19.23791988"
                        xFract="0.955735"
                        y3="7.15940363"
                        yFract="0.52309333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="20.55491991"
                        xFract="0.955735"
                        y3="9.4405146"
                        yFract="0.68976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="21.87191995"
                        xFract="0.955735"
                        y3="11.72162557"
                        yFract="0.85642667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="2.11691947"
                        xFract="0.12240166"
                        y3="0.31607073"
                        yFract="0.02309333"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="3.43391951"
                        xFract="0.12240166"
                        y3="2.5971817"
                        yFract="0.18976"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.75091954"
                        xFract="0.12240166"
                        y3="4.87829267"
                        yFract="0.35642667"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="6.06791957"
                        xFract="0.12240166"
                        y3="7.15940363"
                        yFract="0.52309333"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="7.3849196"
                        xFract="0.12240166"
                        y3="9.4405146"
                        yFract="0.68976"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.70191963"
                        xFract="0.12240166"
                        y3="11.72162557"
                        yFract="0.85642667"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="4.75091954"
                        xFract="0.28906833"
                        y3="0.31607073"
                        yFract="0.02309333"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="6.06791957"
                        xFract="0.28906833"
                        y3="2.5971817"
                        yFract="0.18976"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="7.3849196"
                        xFract="0.28906833"
                        y3="4.87829267"
                        yFract="0.35642667"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="8.70191963"
                        xFract="0.28906833"
                        y3="7.15940363"
                        yFract="0.52309333"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="10.01891966"
                        xFract="0.28906833"
                        y3="9.4405146"
                        yFract="0.68976"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="11.33591969"
                        xFract="0.28906833"
                        y3="11.72162557"
                        yFract="0.85642667"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
                        id="a49"
                        x3="7.3849196"
                        xFract="0.455735"
                        y3="0.31607073"
                        yFract="0.02309333"
                        z3="4.10956845"
                        zFract="0.1626"/>
                  <atom elementType="Ni"
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   </module>
</module>
