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                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a163" order="S"/>
                  <bond atomRefs2="a141 a166" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a167" order="S"/>
                  <bond atomRefs2="a145 a170" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <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 a175" order="S"/>
                  <bond atomRefs2="a152 a153" 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 a182" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a160 a183" order="S"/>
                  <bond atomRefs2="a161 a186" order="S"/>
                  <bond atomRefs2="a161 a162" 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 a199" order="S"/>
                  <bond atomRefs2="a176 a177" order="S"/>
                  <bond atomRefs2="a177 a202" order="S"/>
                  <bond atomRefs2="a177 a178" 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 a206" order="S"/>
                  <bond atomRefs2="a181 a182" order="S"/>
                  <bond atomRefs2="a182 a183" order="S"/>
                  <bond atomRefs2="a183 a184" order="S"/>
                  <bond atomRefs2="a184 a185" order="S"/>
                  <bond atomRefs2="a184 a207" order="S"/>
                  <bond atomRefs2="a185 a210" order="S"/>
                  <bond atomRefs2="a185 a186" 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="a192 a193" order="S"/>
                  <bond atomRefs2="a194 a195" order="S"/>
                  <bond atomRefs2="a196 a197" 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/c1-39-22-43-26-46-29-49-33-52-34-53-36-70(206)199-191-85(53)107-84(52)106-81(49)102-78(46)99-74(43)68(23-39)64-16-17-65-69-35-42-6-8-57-60-14-15-61-59-11-10-55-40(2)24-44-27-47-30-50-32-51-31-48-28-45-25-41-4-3-5-56-58-12-13-62-63-18-19-66-72-38-207-21-20-71-67-9-7-54(37-205)208-198(67)197-202(211-199)194-189(191)182-126(107)142-125(106)139-121(102)130-111(99)94(64)95(65)117-118-97(69)108-75(42)87(57)109-113-90(60)92(61)114-112-88(59)86(55)76(44)100-79(47)103-82(50)105-83(51)104-80(48)101-77(45)98(73(41)56)110-89(58)91(62)115-116-93(63)96(66)192-186-136(116)150-148-132(115)129(110)120(101)138-123(104)141-124(105)140-122(103)137(119(100)112)145-133(114)131(113)146-144-128(109)127(108)143-135(118)149-147(134(117)130)151(139)163-155(142)180-181-177-174(163)160(149)165-156(143)157(144)166-167-159(146)158(145)153(140)164-154(141)162(152(138)148)168-161(150)178-176-173(171(168)169(164)167)170(166)172(165)175(177)179(176)185-187(181)193-190(183(180)182)195(194)203(204(197)209-71)212-201(193)196(200(192)210-72)188(185)184(178)186">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:189,212,22,23,21,200,192,201,193,209,208,18,17,204,205,194,195,14,13,196,197,165,191,188,44,141,164,68,117,140,92,116,93,69,198,45,2,10,190,211,43,199,166,187,67,142,163,91,118,139,115,94,70,3,210,20,202,19,207,203,206,16,15,169,172,12,6,168,173,46,7,11,42,167,176,186,66,143,162,90,119,138,114,95,71,185,177,184,39,180,38,181,35,170,171,34,174,41,144,161,65,120,137,89,113,96,72,175,178,40,145,183,179,182,37,36,148,149,160,64,121,136,88,112,97,73,152,153,63,146,156,62,157,147,150,59,159,87,122,135,111,98,151,154,158,155,124,61,125,60,123,86,134,110,99,128,129,133,132,126,83,85,100,109,127,130,131,84,108,105,107,104,106,101,103,81,102,82,80,76,77,74,75,57,79,58,78,56,49,52,48,33,53,50,51,55,27,5,47,32,54,26,29,28,1,24,9,4,8,31,25,30/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:212N1C2C3N2C3C3C3N2N2C2C3C3C2C2C3C3C2C2C3C3C2C2C2N1N2C3C3C3C3N2N2C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C1C3C2C2C2C2C2C2C2C2C3C2C2C3C3C2C2C3C3C2C2C3C3C1/rB:s1;s2;s3;s4;s5;s6;s7;;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;;;s25;s5s26;s8s27;s28;s29;s11;s31;s32;s12s33;s15s34;s35;s36;s16s37;s19s38;s39;s40;s20s41;s23s42;s43;;s24s45;s25s46;s47;s48;s26s49;s29s50;s51;s52;s30s53;s32s54;s55;s56;s33s57;s36s58;s59;s60;s37s61;s40s62;s63;s64;s41s65;s44s66;s67;;s45s69;s48s70;s71;s72;s49s73;s52s74;s75;s76;s53s77;s56s78;s79;s80;s57s81;s60s82;s83;s84;s61s85;s64s86;s87;s88;s65s89;s68s90;s91;;s69s93;s72s94;s95;s96;s73s97;s76s98;s99;s100;s77s101;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;s3;s6s192;s169;s172s194;s7;s9s196;s173;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="10">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="10">N C N C N C N C N C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="10">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="10">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="10">1 2 1 3 2 14 2 4 2 181</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>
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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">-1947.69528118</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1947.68737669</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-1947.69132893</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.1193</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1521043E-04</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>
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="19.73799"
                        xFract="0.89168496"
                        y3="3.49474"
                        yFract="0.26882615"
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                  <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/c1-39-22-43-26-46-29-49-33-52-34-53-36-70(206)199-191-85(53)107-84(52)106-81(49)102-78(46)99-74(43)68(23-39)64-16-17-65-69-35-42-6-8-57-60-14-15-61-59-11-10-55-40(2)24-44-27-47-30-50-32-51-31-48-28-45-25-41-4-3-5-56-58-12-13-62-63-18-19-66-72-38-207-21-20-71-67-9-7-54(37-205)208-198(67)197-202(211-199)194-189(191)182-126(107)142-125(106)139-121(102)130-111(99)94(64)95(65)117-118-97(69)108-75(42)87(57)109-113-90(60)92(61)114-112-88(59)86(55)76(44)100-79(47)103-82(50)105-83(51)104-80(48)101-77(45)98(73(41)56)110-89(58)91(62)115-116-93(63)96(66)192-186-136(116)150-148-132(115)129(110)120(101)138-123(104)141-124(105)140-122(103)137(119(100)112)145-133(114)131(113)146-144-128(109)127(108)143-135(118)149-147(134(117)130)151(139)163-155(142)180-181-177-174(163)160(149)165-156(143)157(144)166-167-159(146)158(145)153(140)164-154(141)162(152(138)148)168-161(150)178-176-173(171(168)169(164)167)170(166)172(165)175(177)179(176)185-187(181)193-190(183(180)182)195(194)203(204(197)209-71)212-201(193)196(200(192)210-72)188(185)184(178)186">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
