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                  <bond atomRefs2="a64 a224" order="S"/>
                  <bond atomRefs2="a64 a174" order="S"/>
                  <bond atomRefs2="a65 a179" order="S"/>
                  <bond atomRefs2="a66 a177" order="S"/>
                  <bond atomRefs2="a66 a178" order="S"/>
                  <bond atomRefs2="a67 a179" order="S"/>
                  <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 a188" order="S"/>
                  <bond atomRefs2="a73 a183" order="S"/>
                  <bond atomRefs2="a73 a185" order="S"/>
                  <bond atomRefs2="a74 a183" order="S"/>
                  <bond atomRefs2="a75 a137" order="S"/>
                  <bond atomRefs2="a75 a184" 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="a79 a188" order="S"/>
                  <bond atomRefs2="a80 a186" order="S"/>
                  <bond atomRefs2="a80 a140" order="S"/>
                  <bond atomRefs2="a81 a191" order="S"/>
                  <bond atomRefs2="a81 a141" order="S"/>
                  <bond atomRefs2="a82 a190" order="S"/>
                  <bond atomRefs2="a82 a189" order="S"/>
                  <bond atomRefs2="a83 a190" order="S"/>
                  <bond atomRefs2="a83 a191" order="S"/>
                  <bond atomRefs2="a84 a193" order="S"/>
                  <bond atomRefs2="a84 a191" order="S"/>
                  <bond atomRefs2="a85 a189" order="S"/>
                  <bond atomRefs2="a85 a192" order="S"/>
                  <bond atomRefs2="a86 a193" order="S"/>
                  <bond atomRefs2="a86 a192" order="S"/>
                  <bond atomRefs2="a86 a190" order="S"/>
                  <bond atomRefs2="a87 a194" order="S"/>
                  <bond atomRefs2="a87 a193" order="S"/>
                  <bond atomRefs2="a88 a194" order="S"/>
                  <bond atomRefs2="a88 a192" order="S"/>
                  <bond atomRefs2="a89 a195" order="S"/>
                  <bond atomRefs2="a89 a197" order="S"/>
                  <bond atomRefs2="a89 a200" order="S"/>
                  <bond atomRefs2="a90 a196" order="S"/>
                  <bond atomRefs2="a90 a195" order="S"/>
                  <bond atomRefs2="a91 a196" order="S"/>
                  <bond atomRefs2="a91 a149" 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 a198" order="S"/>
                  <bond atomRefs2="a94 a220" order="S"/>
                  <bond atomRefs2="a94 a151" order="S"/>
                  <bond atomRefs2="a95 a200" order="S"/>
                  <bond atomRefs2="a96 a152" 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="a105 a212" order="S"/>
                  <bond atomRefs2="a106 a207" order="S"/>
                  <bond atomRefs2="a107 a161" order="S"/>
                  <bond atomRefs2="a107 a208" order="S"/>
                  <bond atomRefs2="a108 a185" order="S"/>
                  <bond atomRefs2="a108 a211" order="S"/>
                  <bond atomRefs2="a109 a183" order="S"/>
                  <bond atomRefs2="a110 a184" order="S"/>
                  <bond atomRefs2="a110 a163" order="S"/>
                  <bond atomRefs2="a110 a210" order="S"/>
                  <bond atomRefs2="a111 a212" order="S"/>
                  <bond atomRefs2="a111 a211" order="S"/>
                  <bond atomRefs2="a112 a210" order="S"/>
                  <bond atomRefs2="a112 a164" order="S"/>
                  <bond atomRefs2="a113 a194" order="S"/>
                  <bond atomRefs2="a113 a215" order="S"/>
                  <bond atomRefs2="a113 a165" order="S"/>
                  <bond atomRefs2="a114 a214" order="S"/>
                  <bond atomRefs2="a114 a213" order="S"/>
                  <bond atomRefs2="a115 a214" order="S"/>
                  <bond atomRefs2="a115 a215" order="S"/>
                  <bond atomRefs2="a116 a215" order="S"/>
                  <bond atomRefs2="a116 a217" order="S"/>
                  <bond atomRefs2="a117 a216" order="S"/>
                  <bond atomRefs2="a117 a213" order="S"/>
                  <bond atomRefs2="a118 a217" order="S"/>
                  <bond atomRefs2="a118 a214" order="S"/>
                  <bond atomRefs2="a118 a216" order="S"/>
                  <bond atomRefs2="a119 a217" order="S"/>
                  <bond atomRefs2="a119 a218" order="S"/>
                  <bond atomRefs2="a120 a216" order="S"/>
                  <bond atomRefs2="a120 a218" order="S"/>
                  <bond atomRefs2="a121 a219" order="S"/>
                  <bond atomRefs2="a121 a221" order="S"/>
                  <bond atomRefs2="a121 a224" order="S"/>
                  <bond atomRefs2="a122 a220" order="S"/>
                  <bond atomRefs2="a122 a219" order="S"/>
                  <bond atomRefs2="a123 a220" order="S"/>
                  <bond atomRefs2="a123 a173" 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 a175" order="S"/>
                  <bond atomRefs2="a126 a196" order="S"/>
                  <bond atomRefs2="a127 a223" order="S"/>
                  <bond atomRefs2="a127 a224" order="S"/>
                  <bond atomRefs2="a128 a176" order="S"/>
                  <bond atomRefs2="a128 a222" order="S"/>
                  <bond atomRefs2="a151 a226" order="S"/>
                  <bond atomRefs2="a225 a227" order="S"/>
               </bondArray>
               <formula concise="C96N128Pd3">
                  <atomArray count="96 128 3" elementType="C N Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3265.1447999999837</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C24N32.C24N31.N.3Pd/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;1-33-10(30)52(8(26)27)19-45-22-47-20-48-24-50-21(49-23(46-19)56(22)24)55(14(34-2)35-3)17-40-7-51-6-39-16(43-18(51)44-17)54(11(31)36-4-25)12(32)41-13-37-5-38-15(42-13)53(20)9(28)29;1-50-6-35-16-42-12(50)32-3-30-10-38-18-40-11(37-8(25)26)41-20-47-22(46-19(39-10)55(18)20)52(9(27)28)21-44-14-33-4-34-15-45-23(49-24(48-21)53(14)15)54(16)17-36-7-51-5-29-2-31-13(51)43-17;;;;/q;-3;;;;3*+1">
                  <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;171,147,150,151,199,198,152,200,173,149,176,172,148,174,221,219,220,175,196,222,197,195,224,223,31,96,32,95,29,58,26,61,28,92,93,25,57,123,60,91,63,128,59,122,27,64,90,125,124,127,30,94,89,62,121,126;138,139,186,208,187,210,184,183,207,188,161,159,160,140,209,164,137,163,185,212,135,211,136,162,78,74,109,77,106,79,12,13,16,15,80,107,14,76,112,75,42,43,47,44,108,11,111,48,10,45,110,73,105,41,9,46;142,170,143,218,168,144,166,141,165,189,191,145,169,217,216,146,167,190,192,193,215,194,213,214,18,21,50,53,56,17,55,20,119,120,24,51,81,82,85,83,84,23,52,116,117,88,87,115,114,22,54,113,118,49,86;19;225;226;227/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);(2,3)(26,27)(28,29)(34,35);(25,26)(27,28);;;;/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;1.2,2.2,3.2,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1,28.1,29.2,30.2,31-1,32.2,33-1,34.2,35.2,36.2,37.2,38.2,39.2,40.2,41.2,42.2,43.2,44.2,45-1,46.2,47.2,48.2,49.2,50.2;1.1,2.1,3.1,4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1,28.1,29.1,30.1,31.1,32.1,33.2,34.2,35.2,36.2,37.2,38.2,39.2,40.2,41.2,42.2,43.2,44.2,45.2,46.2,47.2,48.2,49.2,50.2;1.1,2.2,3.2,4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1,28.1,29.2,30.2,31.2,32.2,33.2,34.2,35.2,36.2,37.2,38.2,39.2,40.2,41.2,42.2,43.2,44.2,45.2,46.2,47.2,48.2,49.2;;;;/rA:227N2N2N2N2N2NN2N2NN2N2N1N1N2N2N2N2N1N0N2N1NN2N2N2NNNN2NN1N2NN2N2N2N2NN2N2NN2N2N2N2NN2N2NN1N2N2N1NN2N2N2N2N2N2N2NN2N2N1N2N2N2N2NN2N2NN1N2N2N1N1N1N2N2N2N2N2N2NN2N2NN2N2N2N2NN1N1N2N2N2N2N2NN2N2NN1N2N2N1NN2N2NN2N2N2N2NN2N2NN2N2N2N2NN2N2C2C3C3C3C3C3C3C3C3C1C1C3C3C1C2C2C3C3C2C3C3C2C3C3C2C3C3C3C3C2C3C3C3C3C3C3C3C2C3C2C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C2C3C1C2C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C2C3C2C3C2C3C3C3C3C3C3C3C2C3C3C3C3C3C3PdPdPd/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s5;s2s3s6;s1s3s4;s5s6s8;s4s6s7;s7s8s33;s9s10s45;s10s11s46;s9s44s75;s16;s15;s9s15s80;s18s21s81;s22;s17s20;s22s24;s20s22s23;s23s24s49;s26s61;s26s27s62;s25s60s91;s29s30;s28s94;s25s31s96;s34s37;s34s35s38;s33s35s36;s37s38s40;s36s38s39;s39s40;s13s41s42;s14s42s43;s12s41s107;s45s46s48;s44s47s110;s41s47s112;s50s53s113;s51s54;s49s51s52;s54s56;s52s54s55;s55s56;s29s58;s30s58s59;s28s57s123;s61s62s64;s60s63s126;s57s63s128;s1s66s69;s66s67s70;s65s67s68;s69s70s72;s68s70s71;s71s72s97;s73s74s109;s75s110;s11s73s108;s80;s14s76;s16s73s79;s17s82s85;s82s83s86;s81s83s84;s85s86s88;s84s86s87;s87s88s113;s89s90s125;s90s91s126;s27s89s124;s93s94;s30s92;s32s89s95;s33s98s101;s98s99s102;s97s99s100;s101s102s104;s100s102s103;s103s104;s77s105s106;s78s107;s43s76s105;s110s112;s46s108s111;s48s105s111;s49s114s117;s114s115s118;s113s115s116;s117s118s120;s116s118s119;s119s120;s93s121s122;s94s122s123;s59s92s121;s125s126s128;s62s124s127;s64s121s127;s27s32;s28s151;s26s225;/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">1072.0000</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="5">PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE Pd_pv 28Jan2005|PAW_PBE Pd_pv 28Jan2005|PAW_PBE Pd_pv 28Jan2005</array>
                  <array dictRef="cc:atomType" size="5">N C Pd Pd Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">14.001 12.011 106.420 106.420 106.420</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">5.000 4.000 16.000 16.000 16.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">128 96 1 1 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>
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            </molecule>
         </module>
      </module>
   </module>
</module>
