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                  <bond atomRefs2="a148 a171" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a174" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a175" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a178" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a179" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a157 a182" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a183" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a161 a186" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a187" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a165 a190" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a168 a169" order="S"/>
                  <bond atomRefs2="a168 a191" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a169 a194" order="S"/>
                  <bond atomRefs2="a170 a171" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
                  <bond atomRefs2="a172 a195" order="S"/>
                  <bond atomRefs2="a172 a173" order="S"/>
                  <bond atomRefs2="a173 a174" order="S"/>
                  <bond atomRefs2="a173 a198" order="S"/>
                  <bond atomRefs2="a174 a175" order="S"/>
                  <bond atomRefs2="a175 a176" order="S"/>
                  <bond atomRefs2="a176 a177" order="S"/>
                  <bond atomRefs2="a176 a199" order="S"/>
                  <bond atomRefs2="a177 a178" order="S"/>
                  <bond atomRefs2="a177 a202" order="S"/>
                  <bond atomRefs2="a178 a179" order="S"/>
                  <bond atomRefs2="a179 a180" order="S"/>
                  <bond atomRefs2="a180 a181" order="S"/>
                  <bond atomRefs2="a180 a203" order="S"/>
                  <bond atomRefs2="a181 a182" order="S"/>
                  <bond atomRefs2="a181 a206" order="S"/>
                  <bond atomRefs2="a182 a183" order="S"/>
                  <bond atomRefs2="a183 a184" order="S"/>
                  <bond atomRefs2="a184 a207" order="S"/>
                  <bond atomRefs2="a184 a185" order="S"/>
                  <bond atomRefs2="a185 a186" order="S"/>
                  <bond atomRefs2="a185 a210" order="S"/>
                  <bond atomRefs2="a186 a187" order="S"/>
                  <bond atomRefs2="a187 a188" order="S"/>
                  <bond atomRefs2="a188 a211" order="S"/>
                  <bond atomRefs2="a189 a190" order="S"/>
                  <bond atomRefs2="a190 a191" order="S"/>
                  <bond atomRefs2="a191 a192" order="S"/>
                  <bond atomRefs2="a192 a193" order="S"/>
                  <bond atomRefs2="a193 a194" order="S"/>
                  <bond atomRefs2="a194 a195" order="S"/>
                  <bond atomRefs2="a195 a196" order="S"/>
                  <bond atomRefs2="a196 a197" order="S"/>
                  <bond atomRefs2="a197 a198" order="S"/>
                  <bond atomRefs2="a198 a199" order="S"/>
                  <bond atomRefs2="a199 a200" order="S"/>
                  <bond atomRefs2="a200 a201" order="S"/>
                  <bond atomRefs2="a201 a202" order="S"/>
                  <bond atomRefs2="a202 a203" order="S"/>
                  <bond atomRefs2="a203 a204" order="S"/>
                  <bond atomRefs2="a204 a205" order="S"/>
                  <bond atomRefs2="a205 a206" order="S"/>
                  <bond atomRefs2="a206 a207" order="S"/>
                  <bond atomRefs2="a207 a208" order="S"/>
                  <bond atomRefs2="a208 a209" order="S"/>
                  <bond atomRefs2="a209 a210" order="S"/>
                  <bond atomRefs2="a210 a211" order="S"/>
                  <bond atomRefs2="a211 a212" order="S"/>
               </bondArray>
               <formula concise="C204N8">
                  <atomArray count="204 8" elementType="C N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2562.236399999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C204N8/c1-39-26-42-29-45-32-48-35-49-34-47-31-44-28-41-4-3-5-55-56-10-11-61-62-18-19-67-68-20-21-69-70-22-23-72(207-25-24-205)102-101(70)127-126-100(69)99(68)125-124-98(67)97(62)123-118-90(61)89(56)113-103(73(41)55)76(44)106-79(47)108-81(49)109-80(48)107-77(45)104-74(42)85-53(39)6-8-57-59-12-14-63-64-16-17-65-66-15-13-60-58-9-7-54-40(2)27-43-30-46-33-50-36-51-37-52-38-71(206)195-183-84(52)112-83(51)111-82(50)110-78(46)105-75(43)86(54)88(58)115-117-92(60)96(66)122-121-95(65)94(64)120-119-93(63)91(59)116-114(87(57)85)128(104)145-131(107)148-133(109)149-132(108)147-130(106)135(113)136(118)151-154-143(123)144(124)175-173-166(154)164-161(156(147)151)158(149)162-157(148)159-150(145)137(116)138(119)152-153-139(120)140(121)155-170-142(122)141(117)169-146(129(105)115)134(110)181-184(111)197-193(112)200-191(183)192(196(102)208-195)190(127)204(212-200)201-187(126)180(125)185(175)198(210-201)194-179(173)174-167(164)163(162)165(160(152)159)171-168(153)172(155)182-186(176(171)174)199(194)211-203-189(182)178(170)177(169)188(181)202(203)209-197">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:212,189,23,24,22,209,192,208,193,19,18,205,196,204,197,201,200,15,14,11,10,7,6,2,3,188,165,46,164,141,70,140,117,92,116,93,71,47,211,190,45,187,166,69,163,142,91,139,115,118,94,72,210,191,21,20,207,194,206,195,17,16,203,202,199,198,13,12,9,8,48,5,44,186,167,68,162,143,90,138,114,119,95,73,185,168,184,169,41,40,181,172,180,177,176,173,37,36,33,32,29,28,43,161,144,67,137,89,113,120,96,74,42,183,170,182,171,39,179,178,175,174,38,35,34,31,30,160,145,66,136,88,112,121,65,64,157,156,153,152,148,149,61,60,159,146,87,135,111,158,63,155,154,62,151,86,134,110,133,132,85,109,108,84,131,83,107,129,147,150,130,128,82,106,59,105,124,125,81,57,122,127,50,97,58,104,56,123,126,53,51,52,75,80,49,27,98,79,103,76,55,100,101,54,1,25,4,26,99,78,102,77/CRV:1.1,2.1,3.2,4.2,5.2,6.2,7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.2,24.2,25.2,26.2,27.2,28.2,29.2,30.2,31.2,32.2,33.2,34.2,35.2,36.2,37.2,38.2,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3,72.3,73.3,74.3,75.3,76.3,77.3,78.3,79.3,80.3,81.3,82.3,83.3,84.3,85.3,86.3,87.3,88.3,89.3,90.3,91.3,92.3,93.3,94.3,95.3,96.3,97.3,98.3,99.3,100.3,101.3,102.3,103.3,104.3,105.3,106.3,107.3,108.3,109.3,110.3,111.3,112.3,113.3,114.3,115.3,116.3,117.3,118.3,119.3,120.3,121.3,122.3,123.3,124.3,125.3,126.3,127.3,128.3,129.3,130.3,131.3,132.3,133.3,134.3,135.3,136.3,137.3,138.3,139.3,140.3,141.3,142.3,143.3,144.3,145.3,146.3,147.3,148.3,149.3,150.3,151.3,152.3,153.3,154.3,155.3,156.3,157.3,158.3,159.3,160.3,161.3,162.3,163.3,164.3,165.3,166.3,167.3,168.3,169.3,170.3,171.3,172.3,173.3,174.3,175.3,176.3,177.3,178.3,179.3,180.3,181.3,182.3,183.3,184.3,185.3,186.3,187.3,188.3,189.3,190.3,191.3,192.3,193.3,194.3,195.3,196.3,197.3,198.3,199.3,200.3,201.3,202.3,203.3,204.3,205.1,206.1,207.2,208.2,209.2,210.2,211.2,212.2/rA:212N1C2C2N2C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C2N1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3N2C3C3N2C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C1C3C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C3C3C1/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;;s26;s5s27;s8s28;s29;s30;s9s31;s12s32;s33;s34;s13s35;s16s36;s37;s38;s17s39;s20s40;s41;s42;s21s43;s24s44;s45;;s25s47;s26s48;s49;s50;s27s51;s30s52;s53;s54;s31s55;s34s56;s57;s58;s35s59;s38s60;s61;s62;s39s63;s42s64;s65;s66;s43s67;s46s68;s69;;s47s71;s50s72;s73;s74;s51s75;s54s76;s55;s58s78;s79;s80;s59s81;s62s82;s83;s84;s63s85;s66s86;s87;s88;s67s89;s70s90;s91;;s71s93;s74s94;s95;s96;s75s97;s98;s99;s100;s101;s80s102;s103;s104;s81s105;s84s106;s107;s108;s85s109;s88s110;s111;s112;s89s113;s92s114;s115;;s93s117;s96s118;s119;s120;s97s121;s100s122;s123;s124;s101s125;s104s126;s127;s128;s105s129;s108s130;s131;s132;s109s133;s112s134;s135;s136;s113s137;s116s138;s139;;s117s141;s120s142;s143;s144;s121s145;s124s146;s147;s148;s125s149;s128s150;s151;s152;s129s153;s132s154;s155;s156;s133s157;s136s158;s159;s160;s137s161;s140s162;s163;;s141s165;s144s166;s167;s168;s145s169;s148s170;s171;s172;s149s173;s152s174;s175;s176;s153s177;s156s178;s179;s180;s157s181;s160s182;s183;s184;s161s185;s164s186;s187;;s165s189;s168s190;s191;s192;s169s193;s172s194;s195;s196;s173s197;s176s198;s199;s200;s177s201;s180s202;s203;s204;s181s205;s184s206;s207;s208;s185s209;s188s210;s211;/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">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">856.0000</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:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</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="12">PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="12">N C N C N C N C N C N C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="12">14.001 12.011 14.001 12.011 14.001 12.011 14.001 12.011 14.001 12.011 14.001 12.011</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="12">5.000 4.000 5.000 4.000 5.000 4.000 5.000 4.000 5.000 4.000 5.000 4.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="12">1 2 1 20 2 50 2 20 1 2 1 110</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">Aut_ mesh</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">2 1 2</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="4">1 2 3 4</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2208">-22.0607 -21.9760 -21.8348 -21.7409 -21.6421 -21.5530 -21.5373 -21.3942 -21.3874 -21.3303 -21.2562 -21.1870 -21.1191 -21.0869 -21.0043 -20.9591 -20.8112 -20.7715 -20.7711 -20.6885 -20.6200 -20.5945 -20.5760 -20.4088 -20.2946 -20.2837 -20.1105 -20.1070 -20.0798 -20.0124 -19.9632 -19.9286 -19.8586 -19.8150 -19.6405 -19.5798 -19.5487 -19.4257 -19.3998 -19.3913 -19.3594 -19.2060 -19.1431 -19.1386 -19.1089 -18.9936 -18.9920 -18.9353 -18.8976 -18.7516 -18.7271 -18.6847 -18.6294 -18.4803 -18.3536 -18.3154 -18.2056 -18.1982 -18.1939 -18.1324 -18.0995 -18.0887 -18.0727 -17.9137 -17.9093 -17.7540 -17.7387 -17.7094 -17.6851 -17.6273 -17.5172 -17.5095 -17.4694 -17.4406 -17.3350 -17.3295 -17.2143 -17.0961 -17.0838 -16.9720 -16.9548 -16.8653 -16.8616 -16.8341 -16.8311 -16.6801 -16.6381 -16.5742 -16.4802 -16.4563 -16.4322 -16.3132 -16.2870 -16.2721 -16.2272 -16.2023 -16.1882 -16.1539 -16.0173 -15.9617 -15.8986 -15.8910 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1947.62904744</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1947.62691912</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-1947.62798328</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.1239</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2683427E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">22.135609321</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">13.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.56</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        z3="0.02009"
                        zFract="0.00078599"/>
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                        zFract="0.02653951"/>
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                        id="a5"
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                        id="a6"
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                        zFract="0.24886698"/>
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                        zFract="0.27595188"/>
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         </module>
      </module>
   </module>
</module>
