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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">2562.2363999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C204N8/c1-39-26-42-29-45-32-48-35-50-34-47-31-44-28-41-4-3-5-55-56-10-11-65-66-18-19-68-96-95(66)119-118-94(65)87(56)109-99(71(41)55)74(44)102-77(47)105-80(50)106-78(48)103-75(45)100-72(42)83-53(39)6-8-57-59-12-14-61-63-16-17-64-62-15-13-60-58-9-7-54-40(2)27-43-30-46-33-49-36-51-37-52-38-67(206)199-193-82(52)108-81(51)107-79(49)104-76(46)101-73(43)84(54)86(58)111-113-89(60)91(62)115-117-93(64)92(63)116-114-90(61)88(59)112-110(85(57)83)120(100)137-123(103)140-126(106)142-125(105)139-122(102)129(109)136(118)150-151(139)162-154(142)163-152(140)156-144(137)130(112)132(114)146-148-134(116)135(117)149-147-133(115)131(113)145-138(121(101)111)124(104)141-127(107)143-128(108)184-186-180-155(143)164-153(141)157(145)159(147)167-168-161(149)160(148)166-165(158(146)156)169(163)171-174(162)178-181(150)187(119)194-191-185(178)179-175(171)170(166)173(168)176-177(172(164)167)183(180)189-188(182(176)179)195(191)203(211-200(96)194)204-196(189)192(186)198-197(190(184)193)201(210-199)97-69(207-23-22-205)20-21-70(209-25-24-208-68)98(97)202(198)212-204">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:212,189,23,24,22,209,192,208,193,19,18,205,196,204,197,201,200,15,14,6,7,2,3,11,10,188,165,44,164,141,68,140,117,92,116,93,69,45,211,190,43,187,166,67,163,142,91,139,118,115,94,70,210,191,21,20,207,194,206,195,203,198,202,199,17,16,46,13,5,8,42,186,167,66,162,143,90,138,119,114,95,71,185,168,184,169,39,181,172,180,173,177,176,38,35,34,28,29,41,161,144,65,137,120,89,113,96,72,40,183,170,182,171,179,174,178,175,37,36,160,145,64,136,121,88,112,97,73,63,157,148,156,149,153,152,62,159,146,87,135,122,111,98,158,147,155,150,154,151,61,86,134,123,110,99,133,124,132,125,129,128,85,109,100,131,130,126,127,108,105,107,101,104,84,106,103,102,83,81,76,60,80,77,74,82,75,59,79,78,49,57,52,48,58,56,53,50,51,47,33,27,30,55,54,1,25,4,12,9,26,32,31/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:212N1C2C2N2C3C2C2C3N2C2C2N2C3C2C2C3C3C2C2C3C3C2C2C2N1N2C3C3C3C3N2N2C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C1C3C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C3C3C1/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;;s32;s13s33;s16s34;s35;s36;s17s37;s20s38;s39;s40;s21s41;s24s42;s43;;s25s45;s26s46;s47;s48;s27s49;s30s50;s51;s52;s31s53;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;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 4 1 2 1 12 2 4 2 180</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">-22.0055 -21.9126 -21.7887 -21.7054 -21.6488 -21.5642 -21.4296 -21.4120 -21.3911 -21.3758 -21.2454 -21.1752 -21.1658 -21.0806 -21.0348 -20.9308 -20.9104 -20.7836 -20.7147 -20.6971 -20.6581 -20.6080 -20.5081 -20.5012 -20.2093 -20.2056 -20.1487 -20.1387 -20.1210 -20.0649 -19.9224 -19.8724 -19.8447 -19.7601 -19.7477 -19.5914 -19.4839 -19.4556 -19.4230 -19.3999 -19.3102 -19.2744 -19.1986 -19.1794 -19.0314 -18.9915 -18.9440 -18.8885 -18.8826 -18.8807 -18.7560 -18.7399 -18.6475 -18.4946 -18.3219 -18.2948 -18.2383 -18.1908 -18.1679 -18.1617 -18.1568 -18.0696 -18.0674 -17.8811 -17.8588 -17.8574 -17.7471 -17.6742 -17.6244 -17.5326 -17.4791 -17.4661 -17.4601 -17.4142 -17.3661 -17.3470 -17.3033 -17.0949 -17.0645 -17.0223 -16.9376 -16.8808 -16.8687 -16.8211 -16.7911 -16.6978 -16.6141 -16.5971 -16.5006 -16.4919 -16.4660 -16.2837 -16.2825 -16.2782 -16.2614 -16.1798 -16.1683 -16.1451 -15.9820 -15.9697 -15.9236 -15.9080 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1947.54212428</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1947.53559530</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-1947.53885979</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.0878</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1819552E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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                  <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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                        zFract="0.00089671"/>
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</module>
