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                  <bond atomRefs2="a67 a178" order="S"/>
                  <bond atomRefs2="a68 a179" order="S"/>
                  <bond atomRefs2="a68 a181" order="S"/>
                  <bond atomRefs2="a69 a177" order="S"/>
                  <bond atomRefs2="a69 a180" order="S"/>
                  <bond atomRefs2="a70 a181" order="S"/>
                  <bond atomRefs2="a70 a180" order="S"/>
                  <bond atomRefs2="a70 a178" order="S"/>
                  <bond atomRefs2="a71 a182" order="S"/>
                  <bond atomRefs2="a71 a181" order="S"/>
                  <bond atomRefs2="a72 a182" order="S"/>
                  <bond atomRefs2="a72 a180" order="S"/>
                  <bond atomRefs2="a73 a185" order="S"/>
                  <bond atomRefs2="a73 a183" order="S"/>
                  <bond atomRefs2="a73 a188" order="S"/>
                  <bond atomRefs2="a74 a183" order="S"/>
                  <bond atomRefs2="a75 a184" order="S"/>
                  <bond atomRefs2="a75 a137" order="S"/>
                  <bond atomRefs2="a76 a209" order="S"/>
                  <bond atomRefs2="a76 a187" order="S"/>
                  <bond atomRefs2="a77 a207" order="S"/>
                  <bond atomRefs2="a78 a208" order="S"/>
                  <bond atomRefs2="a78 a186" order="S"/>
                  <bond atomRefs2="a78 a139" order="S"/>
                  <bond atomRefs2="a79 a188" order="S"/>
                  <bond atomRefs2="a79 a187" order="S"/>
                  <bond atomRefs2="a80 a140" order="S"/>
                  <bond atomRefs2="a80 a186" order="S"/>
                  <bond atomRefs2="a81 a218" order="S"/>
                  <bond atomRefs2="a81 a141" order="S"/>
                  <bond atomRefs2="a81 a191" order="S"/>
                  <bond atomRefs2="a82 a190" order="S"/>
                  <bond atomRefs2="a82 a189" order="S"/>
                  <bond atomRefs2="a83 a191" order="S"/>
                  <bond atomRefs2="a84 a193" order="S"/>
                  <bond atomRefs2="a84 a191" order="S"/>
                  <bond atomRefs2="a85 a192" order="S"/>
                  <bond atomRefs2="a85 a189" order="S"/>
                  <bond atomRefs2="a86 a193" order="S"/>
                  <bond atomRefs2="a87 a194" order="S"/>
                  <bond atomRefs2="a87 a193" order="S"/>
                  <bond atomRefs2="a88 a194" order="S"/>
                  <bond atomRefs2="a89 a200" order="S"/>
                  <bond atomRefs2="a89 a195" order="S"/>
                  <bond atomRefs2="a89 a197" order="S"/>
                  <bond atomRefs2="a90 a195" order="S"/>
                  <bond atomRefs2="a90 a196" order="S"/>
                  <bond atomRefs2="a91 a196" order="S"/>
                  <bond atomRefs2="a92 a221" order="S"/>
                  <bond atomRefs2="a92 a199" order="S"/>
                  <bond atomRefs2="a93 a219" order="S"/>
                  <bond atomRefs2="a93 a198" order="S"/>
                  <bond atomRefs2="a94 a220" order="S"/>
                  <bond atomRefs2="a94 a198" order="S"/>
                  <bond atomRefs2="a95 a200" order="S"/>
                  <bond atomRefs2="a95 a199" order="S"/>
                  <bond atomRefs2="a96 a198" order="S"/>
                  <bond atomRefs2="a97 a182" order="S"/>
                  <bond atomRefs2="a97 a203" order="S"/>
                  <bond atomRefs2="a98 a201" order="S"/>
                  <bond atomRefs2="a98 a202" order="S"/>
                  <bond atomRefs2="a99 a203" order="S"/>
                  <bond atomRefs2="a99 a202" order="S"/>
                  <bond atomRefs2="a100 a203" order="S"/>
                  <bond atomRefs2="a100 a205" order="S"/>
                  <bond atomRefs2="a101 a201" order="S"/>
                  <bond atomRefs2="a101 a204" order="S"/>
                  <bond atomRefs2="a102 a205" order="S"/>
                  <bond atomRefs2="a102 a204" order="S"/>
                  <bond atomRefs2="a102 a202" order="S"/>
                  <bond atomRefs2="a103 a206" order="S"/>
                  <bond atomRefs2="a103 a205" order="S"/>
                  <bond atomRefs2="a104 a206" order="S"/>
                  <bond atomRefs2="a104 a204" order="S"/>
                  <bond atomRefs2="a105 a207" order="S"/>
                  <bond atomRefs2="a105 a209" order="S"/>
                  <bond atomRefs2="a106 a207" order="S"/>
                  <bond atomRefs2="a107 a208" order="S"/>
                  <bond atomRefs2="a107 a161" order="S"/>
                  <bond atomRefs2="a108 a211" order="S"/>
                  <bond atomRefs2="a108 a185" order="S"/>
                  <bond atomRefs2="a109 a183" order="S"/>
                  <bond atomRefs2="a110 a184" order="S"/>
                  <bond atomRefs2="a110 a210" order="S"/>
                  <bond atomRefs2="a110 a163" order="S"/>
                  <bond atomRefs2="a111 a212" order="S"/>
                  <bond atomRefs2="a111 a211" order="S"/>
                  <bond atomRefs2="a112 a164" order="S"/>
                  <bond atomRefs2="a112 a210" order="S"/>
                  <bond atomRefs2="a113 a165" order="S"/>
                  <bond atomRefs2="a113 a194" order="S"/>
                  <bond atomRefs2="a113 a215" order="S"/>
                  <bond atomRefs2="a114 a214" order="S"/>
                  <bond atomRefs2="a114 a213" order="S"/>
                  <bond atomRefs2="a115 a215" order="S"/>
                  <bond atomRefs2="a116 a215" order="S"/>
                  <bond atomRefs2="a116 a217" order="S"/>
                  <bond atomRefs2="a117 a225" order="S"/>
                  <bond atomRefs2="a117 a216" order="S"/>
                  <bond atomRefs2="a117 a213" order="S"/>
                  <bond atomRefs2="a118 a217" order="S"/>
                  <bond atomRefs2="a119 a218" order="S"/>
                  <bond atomRefs2="a121 a224" order="S"/>
                  <bond atomRefs2="a123 a220" order="S"/>
                  <bond atomRefs2="a124 a197" order="S"/>
                  <bond atomRefs2="a124 a223" order="S"/>
                  <bond atomRefs2="a125 a222" order="S"/>
                  <bond atomRefs2="a125 a195" order="S"/>
                  <bond atomRefs2="a126 a222" order="S"/>
                  <bond atomRefs2="a126 a196" order="S"/>
                  <bond atomRefs2="a127 a225" order="S"/>
                  <bond atomRefs2="a127 a223" order="S"/>
                  <bond atomRefs2="a127 a224" order="S"/>
                  <bond atomRefs2="a128 a222" order="S"/>
                  <bond atomRefs2="a167 a225" order="S"/>
               </bondArray>
               <formula concise="C96N128Pd">
                  <atomArray count="96 128 1" elementType="C N Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3052.3047999999835</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2C24N32.C24N31.C21N27.C3N4.2N.Pd/c25-5-34-17-40-8-36-6-38-11-28-3-32-15-48-23(50-20(44-6)53(11)15)56(22-46-13-30-1-26-10-27-2-31-14(47-22)52(10)13)24-49-16-33-4-29-12-39-7(45-21(51-24)54(12)16)37-9-41-18(35-5)55(17)19(42-8)43-9;25-7(26)36-10-39-18-41-11-37-9-33-4-52-6-35-16(44-17(52)38-9)55(15-34-5-51-3-29-1-30-12(51)43-15)23-46-14-32-2-31-13-45-21(49-24(50-23)54(13)14)53(8(27)28)22-47-19(40-10)56(18)20(42-11)48-22;1-33-14(34-2)52(9(27)28)20-46-21-44-19-45-22-48-23(49-24(47-20)55(21)22)54(15(35-3)36-4)17-39-8-50-7-38-16(42-18(50)43-17)53(11(30)37-5-25)13(32)41-10(29)40-12(31)51(19)6-26;1-25-2-27-6-45-7-28-3-26-4-29-11-37-12-30-5-31-13-39-19(43-18(38-11)46(12)13)47(15-33-8(22)32-9(23)34-15)21-42-17-36-10(24)35-16-40-14(45)41-20(44-21)48(16)17;1-6-3(5)7-2-4;;;/q;;2*-1;;;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:153,158,129,206,179,131,203,177,182,156,130,205,154,157,132,204,178,181,180,133,202,155,134,201,65,37,40,2,103,34,39,5,104,67,68,1,97,3,100,66,71,69,72,4,99,35,36,8,101,7,98,38,6,102,70,33;164,212,210,208,184,186,207,183,161,209,159,163,211,162,137,140,139,160,187,138,185,188,135,136,77,106,74,109,112,47,111,48,107,75,80,105,41,12,43,76,42,13,44,15,108,45,79,16,11,10,110,78,73,46,9,14;190,192,214,216,217,218,168,169,170,193,215,191,194,189,213,165,167,166,141,143,142,144,146,145,118,119,55,56,86,115,83,88,82,85,114,117,116,53,52,84,87,50,51,18,21,19,20,24,23,54,81,17,113,49,22;176,175,151,173,221,149,152,196,222,224,171,172,199,147,195,174,223,150,200,148,197,91,128,121,63,28,60,31,57,59,92,126,90,125,64,127,58,29,95,61,26,124,32,27,25,30,89,62;219,220,198,123,96,93,94;120;122;225/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(50,51)(53,54);(25,26)(27,28);(1,2)(3,4)(27,28)(33,34)(35,36);(8,9)(22,23)(33,34);;;;/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.2,27.2,28.2,29.2,30.2,31.2,32.2,33.2,34.2,35.2,36.2,37.2,38.2,39.2,40.2,41.2,42.2,43.2,44.2,45.2,46.2,47.2,48.2,49.2,50.2,51.2;1.2,2.2,3.2,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1,28.1,29.2,30.2,31.2,32.2,33.2,34.2,35.2,36.2,37.2,38.2,39.2,40.2,41.2,42.2,43.2,44.2,45.2,46.2,47.2,48.2,49.2,50.2;1.1,2.1,3.1,4.1,5.2,6.2,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1,28.1,29.1,30.1,31.1,32.1,33.2,34.2,35.2,36-1,37.2,38.2,39.2,40.2,41.2,42.2,43.2,44.2,45.2,46.2,47.2,48.2,49.2;1.1,2.2,3.2,4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1,24.1,25.2,26.2,27.2,28.2,29.2,30.2,31.2,32.2,33.2,34.2,35.2,36-1,37.2,38.2,39.2,40.2,41.2,42.2,43.2,44.2;1.1,2.2,3.3,4.1,5.1,6.2,7.2;;;/rA:225N2N2N2N2N2NN2N2NN2N2N2N2NN2N2NN2N2N2N2NN2N2NN2N2N2N2NN2N2NN2N2N2N2NN2N2N2N2N2N2N2NN2N2NN2N2N2N2NN1N1N2N2N2N2N2NN2N2N1N2N2N2N2NN2N2NN1N2N2N1NN2N2NN2N1N2N2N1N2N1NN2N1N2N2N2N2N1N2N2N2N2N2NN2N2N2N1N2N2N1NN2N2NN2N1N2NN1N1N0N1N0N1N2N2N2NN1C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C2C2C2C3C3C3C3C2C3C3C3C3C3C2C3C3CC2C2C3C3C3C2C3C2C1C3C3C3C3C3C3C3C2C3C2C3C3C3C1C3C1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C2C3C2C3C2C3C1C3C1C2C2C1C2C2C3C3C3Pd/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s5;s2s3s6;s1s3s4;s5s6s8;s4s6s7;s7s8s33;s9s10s45;s10s11s46;s9s44s75;s13s14s16;s12s15s78;s9s15s80;s18s21s81;s18s19s22;s17s19s20;s21s22s24;s20s22s23;s23s24s49;s25s26s61;s26s27s62;s25s60;s29s30s32;s28s31;s25s31;s34s37;s34s35s38;s33s35s36;s37s38s40;s36s38s39;s39s40;s13s41s42;s14s42s43;s12s41s107;s45s46s48;s44s47s110;s47s112;s50s53s113;s50s51s54;s49s51s52;s53s54;s52s54;s17s55s56;s29s57s58;s30s58s59;s28s57;s61s62s64;s60s63;s63;s1s66s69;s66s67s70;s65s67s68;s69s70s72;s68s70s71;s71s72s97;s73s74s109;s75s110;s11s73s108;s78s80;s14s76s79;s16s73s79;s17s82s85;s82;s81s83s84;s85;s84s86s87;s87s88s113;s89s90s125;s90s91s126;s27s89s124;s93s94s96;s30s92s95;s32s89s95;s33s98s101;s98s99s102;s97s99s100;s101s102s104;s100s102s103;s103s104;s77s105s106;s78s107;s43s76s105;s110s112;s46s108s111;s48s111;s49s114s117;s114;s113s115s116;s117;s116s118;s81s119;s93;s94s123;s59s92;s125s126s128;s62s124s127;s64s121s127;s117s127s167;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </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">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">1040.0000</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">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</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 N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE Pd_pv 28Jan2005</array>
                  <array dictRef="cc:atomType" size="3">N C Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">14.001 12.011 106.420</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">5.000 4.000 16.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">128 96 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">14.246922986 -0.001455362 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-7.124821643 12.341329741 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 21.940958000</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">3 3 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">
                     <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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            </molecule>
         </module>
      </module>
   </module>
</module>
