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                  <bond atomRefs2="a521 a531" order="S"/>
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                  <bond atomRefs2="a524 a525" order="S"/>
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                  <bond atomRefs2="a527 a537" order="S"/>
                  <bond atomRefs2="a528 a537" order="S"/>
                  <bond atomRefs2="a528 a538" order="S"/>
                  <bond atomRefs2="a528 a529" order="S"/>
                  <bond atomRefs2="a529 a539" order="S"/>
                  <bond atomRefs2="a529 a538" order="S"/>
                  <bond atomRefs2="a529 a530" order="S"/>
                  <bond atomRefs2="a530 a540" order="S"/>
                  <bond atomRefs2="a530 a539" order="S"/>
                  <bond atomRefs2="a530 a531" order="S"/>
                  <bond atomRefs2="a531 a541" order="S"/>
                  <bond atomRefs2="a531 a532" order="S"/>
                  <bond atomRefs2="a531 a540" order="S"/>
                  <bond atomRefs2="a532 a542" order="S"/>
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               </bondArray>
               <formula concise="B121N121Pd300">
                  <atomArray count="121 121 300" elementType="B N Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">34928.9416999997</scalar>
               </property>
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               </formula>
            </molecule>
            <parameterList>
               <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-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">3968.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE B 06Sep2000|PAW_PBE N 08Apr2002|PAW_PBE Pd 04Jan2005</array>
                  <array dictRef="cc:atomType" size="3">B N Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">10.811 14.001 106.420</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">3.000 5.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">121 121 300</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">27.636708440 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">13.818354211 23.934091591 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 15.000000000</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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