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                  <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 a141" order="S"/>
                  <bond atomRefs2="a82 a189" order="S"/>
                  <bond atomRefs2="a82 a190" order="S"/>
                  <bond atomRefs2="a83 a190" order="S"/>
                  <bond atomRefs2="a83 a191" order="S"/>
                  <bond atomRefs2="a85 a189" order="S"/>
                  <bond atomRefs2="a85 a192" order="S"/>
                  <bond atomRefs2="a86 a192" order="S"/>
                  <bond atomRefs2="a86 a190" order="S"/>
                  <bond atomRefs2="a86 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 a196" order="S"/>
                  <bond atomRefs2="a90 a195" order="S"/>
                  <bond atomRefs2="a91 a149" order="S"/>
                  <bond atomRefs2="a91 a196" order="S"/>
                  <bond atomRefs2="a92 a199" order="S"/>
                  <bond atomRefs2="a92 a221" 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="a94 a151" order="S"/>
                  <bond atomRefs2="a95 a199" order="S"/>
                  <bond atomRefs2="a95 a200" order="S"/>
                  <bond atomRefs2="a96 a152" 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 a212" 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 a211" order="S"/>
                  <bond atomRefs2="a112 a210" 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="a117 a225" order="S"/>
                  <bond atomRefs2="a117 a213" order="S"/>
                  <bond atomRefs2="a117 a216" order="S"/>
                  <bond atomRefs2="a118 a216" order="S"/>
                  <bond atomRefs2="a118 a217" order="S"/>
                  <bond atomRefs2="a118 a214" order="S"/>
                  <bond atomRefs2="a120 a216" order="S"/>
                  <bond atomRefs2="a121 a224" order="S"/>
                  <bond atomRefs2="a122 a225" order="S"/>
                  <bond atomRefs2="a124 a223" order="S"/>
                  <bond atomRefs2="a124 a197" order="S"/>
                  <bond atomRefs2="a125 a195" order="S"/>
                  <bond atomRefs2="a125 a222" order="S"/>
                  <bond atomRefs2="a126 a196" order="S"/>
                  <bond atomRefs2="a126 a222" order="S"/>
                  <bond atomRefs2="a126 a175" 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"/>
               </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.C23N28.C18N20.C5N3.2C.13N.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;1-49(7(26)27)15-41-22-43-16-44-24-48-20(47-23(42-15)56(22)24)53(8(28)29)18-37-10(31)54-11(32)38-19(46-21(54)45-18)55(13-34-4-51(3-25)9(30)36-13)14-35-6-52-5-33-12(50(16)2)39-17(52)40-14;1-29-12-40-20(36-9(26)46(12)4)51(21-37-11(28)49-10(27)32-7(24)33-17(49)43-21)23-44-19-35-8(25)34-18-41-16(42-22(45-23)50(18)19)48(6)15-38-13(30-2)47(5)14(31-3)39-15;1-21-9-29-16(30-10(22-2)35(9)5)38(17-31-11(23-3)36(6)12(24-4)32-17)18-33-14-27-7(19)25-13-26-8(20)28-15(34-18)37(13)14;1-6-5(7-2)8(3)4;;;;;;;;;;;;;;;;/q;;-1;;;;;;;;;;;;;;;;;;+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;212,164,210,184,208,186,207,183,163,211,162,161,137,140,209,159,139,185,135,188,136,160,187,138,112,77,106,74,109,47,111,48,107,75,80,44,108,45,12,15,43,76,42,13,11,10,79,16,105,41,110,78,73,46,9,14;215,191,194,217,193,170,165,141,216,168,169,214,190,192,189,143,166,142,144,213,167,145,146,113,81,120,56,55,115,83,88,53,50,18,21,117,52,82,85,114,19,20,51,24,23,118,86,17,54,22,49;149,176,171,221,175,172,147,224,196,222,150,199,174,148,223,195,200,197,25,121,91,128,29,92,61,64,26,127,90,125,32,95,27,124,126,30,62,89;152,219,151,220,198,96,93,94;173;218;28;31;57;58;59;60;63;84;87;116;119;122;123;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);(26,27)(28,29);(2,3)(13,14)(30,31)(38,39);(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15)(16,17)(19,20)(21,22,23,24)(25,26)(27,28)(29,30,31,32)(33,34)(35,36);(1,2)(3,4)(6,7);;;;;;;;;;;;;;;;/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;1.1,2.1,3.2,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1,28.1,29.1,30.1,31.1,32.1,33.2,34.2,35.2,36.2,37.2,38.2,39.2,40.2,41.2,42.2,43.2,44.2,45.2,46.2,47.2,48.2;1.1,2.1,3.1,4.1,5.1,6.1,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1,26.1,27.1,28.1,29.2,30.2,31.2,32.2,33.2,34.2,35.2,36-1,37.2,38.2,39.2,40.2,41.2,42.2,43.2,44.2,45.2;1.1,2.1,3.1,4.1,5.1,6.1,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.2,22.2,23.2,24.2,25.2,26.2,27.2,28.2,29.2,30.2,31.2,32.2,33.2,34.2;1.1,2.1,3.1,4.1,5.3,6.2,7.2;;;;;;;;;;;;;;;;/rA:225N2N2N2N2N2NN2N2NN2N2N2N2NN2N2NN2N2N2N2NN2N2N1N2N2N0N2NN0N2NN2N2N2N2NN2N2NN2N2N2N2NN1N1NN2N2N2N2NN1N1N0N0N0N0N2NN0N2N1N2N2N2N2NN2N2NN1N2N2N1NN2N2N1N2N2N0N2NN0N2NN2N2N2N2NN2N2N2N2N2N2N2NN2N2NN1N2N2N1NN1N1N1N2N2N0NNN0N1N1N1N0N2N2NN2N2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C1C3C1C1C2C3C3C3C3C2C3C3C3C3C3C1C3C3C3C3C3C1C1C1C0C3C1C1C3C3C3C3C3C3C3C2C3C2C3C3C3C3C1C3C1C1C3C3C3C3C3C3C3C3C3C3C3C2C3C2C3C2C3C1C3C3C1C3C1C0C1C1C1C3C3C3Pd/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s5;s2s3s6;s1s3s4;s5s6s8;s4s6s7;s7s8s33;s9s10s45;s10s11s46;s9s44s75;s13s14s16;s12s15s78;s9s15s80;s18s21s81;s18s19s22;s17s19s20;s21s22s24;s20s22s23;s23s24s49;s25s26s61;s26s27s62;s91;s29s30s32;s94;s96;s34s37;s34s35s38;s33s35s36;s37s38s40;s36s38s39;s39s40;s13s41s42;s14s42s43;s12s41s107;s45s46s48;s44s47s110;s41;s50s53s113;s50s51s54;s49s51s52;s53s54s56;s52s54s55;s17;s29;s30;;s61s62s64;s126;s128;s1s66s69;s66s67s70;s65s67s68;s69s70s72;s68s70s71;s71s72s97;s73s74s109;s75s110;s11s73s108;s78s80;s14s76s79;s16s73s79;s17s82s85;s82s83s86;s83;s85s86s88;s86;s88;s89s90s125;s90s91s126;s27s89s124;s93s94s96;s30s92s95;s32s89s95;s33s98s101;s98s99s102;s97s99s100;s101s102s104;s100s102s103;s103s104;s77s105s106;s78s107;s43s76s105;s110s112;s46s108s111;s105;s49s114s117;s114s115s118;s115;s117s118s120;s118;;s93;s94;s92;s125s126s128;s62s124s127;s64s121s127;s117s122;/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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3180">-54.2150 -54.1281 -54.0801 -23.8751 -23.8396 -23.7634 -23.7453 -23.6590 -23.5897 -23.4939 -23.2932 -23.1715 -23.1653 -23.0340 -22.9916 -22.9677 -22.8753 -22.8543 -22.8395 -22.4473 -22.4388 -22.2743 -22.1482 -22.1036 -21.9510 -21.7319 -21.7155 -21.7114 -21.6416 -21.6058 -21.5400 -21.4838 -21.3764 -21.3731 -21.3638 -21.3493 -21.3388 -21.2896 -21.2394 -21.2281 -21.2085 -21.0394 -21.0116 -20.9115 -20.8860 -20.8639 -20.7623 -20.7150 -20.5979 -20.5643 -20.5599 -20.5480 -20.5029 -20.4804 -20.4087 -20.3801 -20.3581 -20.2358 -20.1803 -20.1733 -19.9723 -19.8022 -19.7135 -19.6880 -19.6628 -19.6511 -19.5910 -19.5805 -19.5243 -19.4561 -19.3928 -19.3882 -19.3846 -19.3775 -19.3408 -19.2709 -19.2476 -19.1830 -19.1497 -19.0959 -19.0251 -18.9657 -18.9417 -18.8912 -18.8620 -18.8077 -18.8051 -18.7815 -18.7766 -18.7133 -18.5944 -18.5891 -18.5854 -18.5747 -18.5631 -18.5341 -18.5243 -18.5125 -18.4965 -18.3951 -18.3723 -18.2760 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            </molecule>
         </module>
      </module>
   </module>
</module>
