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                  <bond atomRefs2="a62 a223" order="S"/>
                  <bond atomRefs2="a62 a148" order="S"/>
                  <bond atomRefs2="a63 a176" order="S"/>
                  <bond atomRefs2="a63 a175" order="S"/>
                  <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 a185" order="S"/>
                  <bond atomRefs2="a73 a188" order="S"/>
                  <bond atomRefs2="a73 a183" order="S"/>
                  <bond atomRefs2="a74 a184" order="S"/>
                  <bond atomRefs2="a74 a183" order="S"/>
                  <bond atomRefs2="a75 a137" order="S"/>
                  <bond atomRefs2="a76 a187" order="S"/>
                  <bond atomRefs2="a77 a186" order="S"/>
                  <bond atomRefs2="a78 a186" order="S"/>
                  <bond atomRefs2="a79 a187" order="S"/>
                  <bond atomRefs2="a79 a188" order="S"/>
                  <bond atomRefs2="a80 a140" 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 a192" order="S"/>
                  <bond atomRefs2="a85 a189" order="S"/>
                  <bond atomRefs2="a86 a190" order="S"/>
                  <bond atomRefs2="a86 a193" order="S"/>
                  <bond atomRefs2="a86 a192" 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 a200" order="S"/>
                  <bond atomRefs2="a89 a197" order="S"/>
                  <bond atomRefs2="a89 a195" order="S"/>
                  <bond atomRefs2="a90 a195" order="S"/>
                  <bond atomRefs2="a90 a196" order="S"/>
                  <bond atomRefs2="a91 a149" order="S"/>
                  <bond atomRefs2="a92 a199" order="S"/>
                  <bond atomRefs2="a93 a198" order="S"/>
                  <bond atomRefs2="a94 a151" order="S"/>
                  <bond atomRefs2="a95 a199" 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 a212" order="S"/>
                  <bond atomRefs2="a105 a209" order="S"/>
                  <bond atomRefs2="a105 a207" order="S"/>
                  <bond atomRefs2="a106 a208" order="S"/>
                  <bond atomRefs2="a106 a207" order="S"/>
                  <bond atomRefs2="a107 a208" order="S"/>
                  <bond atomRefs2="a108 a211" order="S"/>
                  <bond atomRefs2="a108 a185" order="S"/>
                  <bond atomRefs2="a109 a183" order="S"/>
                  <bond atomRefs2="a109 a210" order="S"/>
                  <bond atomRefs2="a110 a163" order="S"/>
                  <bond atomRefs2="a111 a211" order="S"/>
                  <bond atomRefs2="a111 a212" order="S"/>
                  <bond atomRefs2="a112 a164" order="S"/>
                  <bond atomRefs2="a113 a215" order="S"/>
                  <bond atomRefs2="a113 a194" 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 a217" order="S"/>
                  <bond atomRefs2="a116 a215" order="S"/>
                  <bond atomRefs2="a117 a216" order="S"/>
                  <bond atomRefs2="a117 a213" order="S"/>
                  <bond atomRefs2="a118 a214" order="S"/>
                  <bond atomRefs2="a118 a216" order="S"/>
                  <bond atomRefs2="a118 a217" order="S"/>
                  <bond atomRefs2="a119 a218" order="S"/>
                  <bond atomRefs2="a119 a217" order="S"/>
                  <bond atomRefs2="a120 a218" order="S"/>
                  <bond atomRefs2="a120 a216" order="S"/>
                  <bond atomRefs2="a121 a224" order="S"/>
                  <bond atomRefs2="a121 a219" order="S"/>
                  <bond atomRefs2="a121 a221" order="S"/>
                  <bond atomRefs2="a122 a220" order="S"/>
                  <bond atomRefs2="a122 a219" order="S"/>
                  <bond atomRefs2="a123 a173" order="S"/>
                  <bond atomRefs2="a124 a223" order="S"/>
                  <bond atomRefs2="a124 a197" order="S"/>
                  <bond atomRefs2="a125 a222" order="S"/>
                  <bond atomRefs2="a125 a195" order="S"/>
                  <bond atomRefs2="a126 a175" order="S"/>
                  <bond atomRefs2="a127 a224" order="S"/>
                  <bond atomRefs2="a127 a223" order="S"/>
                  <bond atomRefs2="a128 a176" order="S"/>
                  <bond atomRefs2="a225 a226" order="S"/>
                  <bond atomRefs2="a226 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/C24N32.C24N31.C23N31.C23N30.CN2.CN.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;1-25-13-26-2-30-16-41-7(40-15(29-1)52(13)16)37-9-44-19-33-5-35-21-46-11(50-23(48-9)54(19)21)39-12-47-22-36-6-34-20-45-10(49-24(51-12)55(20)22)38-8-42-17-31-3-27-14-28-4-32-18(43-8)53(14)17;1-33-6-51-8-37-5-36-7-50(4-24)13(30)40-12(29)41-15(32)52(14(31)38-9(25)26)19-46-20-44-17(51)45-21-48-22(49-23(47-19)54(20)21)53(16(34-2)35-3)18-42-10(27)39-11(28)43-18;1-32-16(33-2)52(18-41-10(26)38-11(27)42-18)22-47-21-44-17-43-20-45-19(46-23(48-22)53(20)21)51(13(29)37-5-25)15(31)40-12(28)39-14(30)49(3)7-35-6-36-9-50(17)8-34-4-24;2-1-3;1-2;;;;/q;;-3;;;;;;+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;165,170,213,218,141,191,167,215,146,194,143,189,168,216,166,169,214,217,144,193,142,190,145,192,53,56,117,120,50,55,114,119,21,84,18,83,49,113,17,51,52,115,116,24,87,19,82,23,88,20,85,54,118,22,86;220,196,222,173,172,219,171,221,151,150,199,175,176,152,149,195,224,200,147,174,223,197,148,123,28,94,29,92,126,128,96,91,122,90,125,58,59,31,30,63,60,32,95,64,127,61,26,124,27,57,121,25,89,62;184,210,161,208,139,160,159,207,209,138,187,163,140,164,137,183,212,188,135,162,211,185,136,107,12,13,76,110,80,112,75,74,109,106,42,43,15,14,47,44,16,79,48,111,45,10,108,11,41,105,9,73,46;186,77,78;198,93;81;227;225;226/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);(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26,27,28)(29,30,31,32)(33,34)(35,36)(37,38)(40,41,42,43)(44,45)(46,47)(48,49)(50,51)(52,53)(54,55);(2,3)(10,11)(25,26)(27,28)(34,35)(42,43);(1,2)(10,11)(26,27)(32,33)(41,42);(2,3);;;;;/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;1.2,2.2,3.2,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,28.2,29.2,30.2,31.2,32.2,33.2,34.2,35.2,36.2,37.2,38.2,39.2,40.2,41.2,42.2,43.2,44.2,45.2,46.2,47.2,48.2,49.2,50.2,51.2;1.1,2.1,3.1,4.2,5.2,6.2,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1,32.1,33.2,34.2,35.2,36.2,37.2,38-1,39.2,40.2,41.2,42.2,43.2,44.2,45.2,46.2,47-1,48.2,49-1;1.1,2.1,3.1,4.2,5.2,6.2,7.2,8.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1,32.2,33.2,34.2,35.2,36.2,37.2,38.2,39.2,40.2,41.2,42.2,43.2,44.2,45.2,46.2,47.2,48.2;1.2,2.1,3.1;1.1,2.1;;;;/rA:227N2N2N2N2N2NN2N2NN2N2N1N1N2N2N2N2N2N2N2N2NN2N2NNNN1N1N2NN2NN2N2N2N2NN2N2NN2N2N2N2NN2N2N2N2N2N2N2NN2N2NN2N2N2N2NN2N2N1N2N2N2N2NN2N2NN2N1N1N1N1N2N1N0N2N2N2N2NN2N2NN2N1N1N1N1N2N1N2N2N2N2N2NN2N2NN2N1N2N2N1N2N1N2N2N2N2N2NN2N2NN2N1N2N2N1N2N1C2C3C3C3C3C3C3C3C3C3C2C3C2C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C2C2C2C1C3C3C3C2C3C3C3C3C2C2C2C2C3C3C3C3C3C3C3C3C3C3C1C3C2C3C3C3C3C2C3C3C3C3C1C3C1C3C3C3C3C3C3C3C2C2C2C2C1C3C3C2C3C3C3C3C2C2C1C2C1C3C3PdPdPd/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s5;s2s3s6;s1s3s4;s5s6s8;s4s6s7;s7s8s33;s9s10s45;s10s11s46;s9s44s75;s13s14s16;s12s15;s9s15s80;s18s21;s18s19s22;s17s19s20;s21s22s24;s20s22s23;s23s24s49;s25s26s61;s26s27s62;s25s60s91;s29s30s32;s28s31s94;s25s31s96;s34s37;s34s35s38;s33s35s36;s37s38s40;s36s38s39;s39s40;s41s42;s42s43;s41;s45s46s48;s44s47s110;s41s47s112;s50s53;s50s51s54;s49s51s52;s53s54s56;s52s54s55;s55s56;s57s58;s58s59;s57s123;s61s62s64;s60s63s126;s57s63s128;s1s66s69;s66s67s70;s65s67s68;s69s70s72;s68s70s71;s71s72s97;s73s74s109;s74;s11s73s108;s77s78;s14s76s79;s16s73s79;s17s82s85;s82s83s86;s83s84;s85s86s88;s84s86s87;s87s88s113;s89s90s125;s90;s27s89s124;s93;s30s92s95;s32s89s95;s33s98s101;s98s99s102;s97s99s100;s101s102s104;s100s102s103;s103s104;s105s106;s106s107;s43s105;s109;s46s108s111;s48s105s111;s114s117;s114s115s118;s113s115s116;s117s118s120;s116s118s119;s119s120;s121s122;s122;s59s121;s125;s62s124s127;s64s121s127;s27;s26s31s225;s226;/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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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         </module>
      </module>
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</module>
