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                  <bond atomRefs2="a75 a137" order="S"/>
                  <bond atomRefs2="a75 a184" order="S"/>
                  <bond atomRefs2="a76 a187" order="S"/>
                  <bond atomRefs2="a76 a209" 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 a192" order="S"/>
                  <bond atomRefs2="a85 a189" order="S"/>
                  <bond atomRefs2="a86 a192" order="S"/>
                  <bond atomRefs2="a86 a193" order="S"/>
                  <bond atomRefs2="a86 a190" order="S"/>
                  <bond atomRefs2="a88 a192" order="S"/>
                  <bond atomRefs2="a88 a194" order="S"/>
                  <bond atomRefs2="a89 a197" order="S"/>
                  <bond atomRefs2="a89 a195" order="S"/>
                  <bond atomRefs2="a89 a200" 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 a198" order="S"/>
                  <bond atomRefs2="a93 a219" order="S"/>
                  <bond atomRefs2="a94 a151" order="S"/>
                  <bond atomRefs2="a94 a198" order="S"/>
                  <bond atomRefs2="a94 a220" order="S"/>
                  <bond atomRefs2="a95 a200" order="S"/>
                  <bond atomRefs2="a95 a199" 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 a161" 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="a110 a210" order="S"/>
                  <bond atomRefs2="a110 a163" order="S"/>
                  <bond atomRefs2="a110 a184" 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 a218" order="S"/>
                  <bond atomRefs2="a121 a224" order="S"/>
                  <bond atomRefs2="a122 a225" order="S"/>
                  <bond atomRefs2="a124 a197" order="S"/>
                  <bond atomRefs2="a124 a223" 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 a225" order="S"/>
                  <bond atomRefs2="a127 a224" order="S"/>
                  <bond atomRefs2="a127 a223" 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.C23N27.C18N20.C5N3.CN.C.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;1-28-12-37-15(31-7-45(12)4)49(16-32-8-48-11(27)33-9(25)34-17(48)40-16)23-43-21-36-10(26)35-20-41-19(42-22(44-23)50(20)21)47(6-24)18-38-13(29-2)46(5)14(30-3)39-18;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;1-2;;;;;;;;;;;;;;;/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;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;215,191,194,217,193,170,216,169,165,141,168,214,190,192,213,167,166,189,143,142,144,145,146,55,113,81,56,115,83,88,117,52,53,50,18,21,114,82,85,51,19,20,24,23,118,86,17,54,49,22;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;218,120;173;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)(29,30)(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;1.1,2.1,3.1,4.1,5.1,6.2,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1,26.1,27.1,28.2,29.2,30.2,31-1,32.2,33.2,34.2,35.2,36.2,37.2,38.2,39.2,40.2,41.2,42.2,43.2,44.2;1.1,2.1,3.1,4.1,5.1,6.1,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.2,22.2,23.2,24.2,25.2,26.2,27.2,28-1,29.2,30.2,31.2,32.2,33.2,34.2;1.1,2.1,3.1,4.1,5.3,6.2,7.2;1.1,2.1;;;;;;;;;;;;;;;/rA:225N2N2N2N2N2NN2N2NN2N2N2N2NN2N2NN2N2N2N2NN2N2N1N2N2N0N2NN0N2NN2N2N2N2NN2N2NN2N2N2N2NN1N1NN2N2N2N2NN1N1N0N0N0N0N2NN0N2N1N2N2N2N2NN2N2NN1N2N2N1NN2N2N1N2N2N0N2NN0N2NN2N2N2N2NN2N2N2N2N2N2N2NN2N2NN1N2N2N1NN1N1N1N2N2N0NNN0N1N1N1N0N2N2NNN2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C1C3C1C1C2C3C3C3C3C2C3C3C3C3C3C1C3C3C3C3C2C2C1C1C0C3C1C1C3C3C3C3C3C3C3C2C3C2C3C3C3C3C1C3C1C1C3C3C3C3C3C3C3C3C3C3C3C2C3C2C3C2C3C1C3C3C1C2C1C1C1C1C1C3C3C3Pd/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;s52s54;s17s55;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;s117s118;s118;s120;s93;s94;s92;s125s126s128;s62s124s127;s64s121s127;s117s122s127;/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">-54.6592 -54.6367 -54.5441 -24.1369 -23.9400 -23.8685 -23.6790 -23.6118 -23.5939 -23.4108 -23.3749 -23.2981 -23.1805 -23.1325 -23.0431 -22.9464 -22.9377 -22.9219 -22.8743 -22.5541 -22.3857 -22.3622 -22.2638 -22.1851 -22.1147 -21.9999 -21.8925 -21.8177 -21.7462 -21.7161 -21.5500 -21.5013 -21.4724 -21.4531 -21.4490 -21.4386 -21.4116 -21.3875 -21.3787 -21.2846 -21.2619 -21.1425 -21.0958 -21.0272 -21.0116 -20.9885 -20.9762 -20.7855 -20.7629 -20.6466 -20.6355 -20.6226 -20.5758 -20.5524 -20.5452 -20.4781 -20.3615 -20.2302 -20.2153 -20.1591 -20.1063 -19.9257 -19.8332 -19.7849 -19.7238 -19.6767 -19.5370 -19.5100 -19.4860 -19.4674 -19.4645 -19.4546 -19.4366 -19.4258 -19.3926 -19.3685 -19.2901 -19.1874 -19.1693 -19.1466 -19.1067 -19.0953 -19.0312 -19.0077 -18.9861 -18.9424 -18.8659 -18.8406 -18.7993 -18.7078 -18.6739 -18.6586 -18.6457 -18.6192 -18.6104 -18.5971 -18.5895 -18.5553 -18.4963 -18.4882 -18.4349 -18.4284 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            </molecule>
         </module>
      </module>
   </module>
</module>
