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                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a168" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a171" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a149 a172" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a175" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a176" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a179" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a157 a180" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a158 a183" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a184" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a187" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a165 a188" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a166 a191" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a168 a169" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a169 a192" order="S"/>
                  <bond atomRefs2="a170 a171" order="S"/>
                  <bond atomRefs2="a170 a195" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
                  <bond atomRefs2="a172 a173" order="S"/>
                  <bond atomRefs2="a173 a196" order="S"/>
                  <bond atomRefs2="a173 a174" order="S"/>
                  <bond atomRefs2="a174 a175" order="S"/>
                  <bond atomRefs2="a174 a199" order="S"/>
                  <bond atomRefs2="a175 a176" order="S"/>
                  <bond atomRefs2="a176 a177" order="S"/>
                  <bond atomRefs2="a177 a178" order="S"/>
                  <bond atomRefs2="a177 a200" order="S"/>
                  <bond atomRefs2="a178 a179" order="S"/>
                  <bond atomRefs2="a178 a203" order="S"/>
                  <bond atomRefs2="a179 a180" order="S"/>
                  <bond atomRefs2="a180 a181" order="S"/>
                  <bond atomRefs2="a181 a182" order="S"/>
                  <bond atomRefs2="a181 a204" order="S"/>
                  <bond atomRefs2="a182 a183" order="S"/>
                  <bond atomRefs2="a182 a207" order="S"/>
                  <bond atomRefs2="a183 a184" order="S"/>
                  <bond atomRefs2="a184 a185" order="S"/>
                  <bond atomRefs2="a185 a208" order="S"/>
                  <bond atomRefs2="a185 a186" order="S"/>
                  <bond atomRefs2="a186 a187" order="S"/>
                  <bond atomRefs2="a186 a211" order="S"/>
                  <bond atomRefs2="a187 a188" order="S"/>
                  <bond atomRefs2="a188 a189" order="S"/>
                  <bond atomRefs2="a189 a212" 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"/>
                  <bond atomRefs2="a212 a213" order="S"/>
               </bondArray>
               <formula concise="C206N7">
                  <atomArray count="206 7" elementType="C N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2572.251099999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C206N7/c1-39-26-42-29-45-32-48-35-50-34-47-31-44-28-41-4-3-5-55-56-10-11-65-66-18-19-67-68-20-21-70-69-22-23-72(209-25-24-207)101-99(69)201-198-196-190-186-131-111-83-51(37-52-38-71(208)200(211-203(101)196)191(190)84(52)111)36-49-33-46-30-43-27-40(2)54-7-9-58-60-13-15-62-64-17-16-63-61-14-12-59-57-8-6-53(39)85-74(42)103-77(45)106-80(48)109-82(50)108-79(47)105-76(44)102(73(41)55)112-89(56)90(65)121-122-97(66)98(67)192-188-140(122)155-154-133(121)132(112)125(105)143-128(108)146-129(109)144-126(106)141-123(103)113(87(57)85)115-91(59)93(61)117-119-95(63)96(64)120-118-94(62)92(60)116-114-88(58)86(54)75(43)104-78(46)107-81(49)110(83)130-145-127(107)142(124(104)114)149-135(116)137(118)153-152-139(120)138(119)151-150-136(117)134(115)148(141)160-157(144)166-158(146)170(156(143)154)175-172-169(166)167(162(150)160)168-163(151)164(152)171-174-165(153)161(149)159(145)178-180(174)185-183-176(171)173(168)177(172)182-184(179(155)175)193(188)204(212-202(192)100(68)199(70)210-201)197(187(182)183)205-194(185)189(181(178)147(130)131)195(186)206(198)213-205">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:213,190,23,24,22,210,193,209,194,19,18,206,197,205,198,202,201,15,14,11,10,7,6,2,3,189,166,46,165,142,69,141,118,93,117,94,70,47,212,191,45,188,167,68,164,143,92,140,119,116,95,71,211,192,21,20,208,195,207,196,204,199,203,200,17,16,13,12,8,9,48,5,44,187,168,67,163,144,91,139,120,115,96,72,186,169,185,170,41,40,182,173,181,174,178,177,37,36,29,33,28,43,162,145,66,138,121,90,114,97,73,42,184,171,183,172,180,175,179,176,39,38,161,146,65,137,122,89,113,98,74,64,63,158,149,157,150,154,153,60,160,147,88,136,123,112,99,159,148,156,155,152,151,62,61,87,135,111,124,134,125,133,130,129,126,110,132,131,109,86,128,108,106,127,85,105,107,101,84,102,100,82,104,83,103,75,81,59,77,51,50,35,58,78,76,52,80,53,32,49,30,34,27,57,79,54,1,25,4,31,26,56,55/CRV:1.1,2.1,3.2,4.2,5.2,6.2,7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.2,24.2,25.2,26.2,27.2,28.2,29.2,30.2,31.2,32.2,33.2,34.2,35.2,36.2,37.2,38.2,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3,72.3,73.3,74.3,75.3,76.3,77.3,78.3,79.3,80.3,81.3,82.3,83.3,84.3,85.3,86.3,87.3,88.3,89.3,90.3,91.3,92.3,93.3,94.3,95.3,96.3,97.3,98.3,99.3,100.3,101.3,102.3,103.3,104.3,105.3,106.3,107.3,108.3,109.3,110.3,111.3,112.3,113.3,114.3,115.3,116.3,117.3,118.3,119.3,120.3,121.3,122.3,123.3,124.3,125.3,126.3,127.3,128.3,129.3,130.3,131.3,132.3,133.3,134.3,135.3,136.3,137.3,138.3,139.3,140.3,141.3,142.3,143.3,144.3,145.3,146.3,147.3,148.3,149.3,150.3,151.3,152.3,153.3,154.3,155.3,156.3,157.3,158.3,159.3,160.3,161.3,162.3,163.3,164.3,165.3,166.3,167.3,168.3,169.3,170.3,171.3,172.3,173.3,174.3,175.3,176.3,177.3,178.3,179.3,180.3,181.3,182.3,183.3,184.3,185.3,186.3,187.3,188.3,189.3,190.3,191.3,192.3,193.3,194.3,195.3,196.3,197.3,198.3,199.3,200.3,201.3,202.3,203.3,204.3,205.3,206.3,207.1,208.1,209.2,210.2,211.2,212.2,213.2/rA:213N1C2C2N2C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C2N1N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3N2N2C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C1C3C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C3C3C1/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;s34;s56;s57;s35s58;s38s59;s60;s61;s39s62;s42s63;s64;s65;s43s66;s46s67;s68;;s47s70;s50s71;s72;s73;s51s74;s54s75;s76;s77;s55s78;s57s79;s80;s81;s58s82;s61s83;s84;s85;s62s86;s65s87;s88;s89;s66s90;s69s91;s92;;s70s94;s73s95;s96;s97;s74s98;s77s99;s100;s101;s78s102;s81s103;s104;s105;s82s106;s85s107;s108;s109;s86s110;s89s111;s112;s113;s90s114;s93s115;s116;;s94s118;s97s119;s120;s121;s98s122;s101s123;s124;s125;s102s126;s105s127;s128;s129;s106s130;s109s131;s132;s133;s110s134;s113s135;s136;s137;s114s138;s117s139;s140;;s118s142;s121s143;s144;s145;s122s146;s125s147;s148;s149;s126s150;s129s151;s152;s153;s130s154;s133s155;s156;s157;s134s158;s137s159;s160;s161;s138s162;s141s163;s164;;s142s166;s145s167;s168;s169;s146s170;s149s171;s172;s173;s150s174;s153s175;s176;s177;s154s178;s157s179;s180;s181;s158s182;s161s183;s184;s185;s162s186;s165s187;s188;;s166s190;s169s191;s192;s193;s170s194;s173s195;s196;s197;s174s198;s177s199;s200;s201;s178s202;s181s203;s204;s205;s182s206;s185s207;s208;s209;s186s210;s189s211;s212;/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">859.0000</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 20 2 4 1 23 2 157</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">-22.0190 -21.8268 -21.7723 -21.6217 -21.5461 -21.5064 -21.3875 -21.3798 -21.3793 -21.3077 -21.2259 -21.1815 -21.1096 -21.0198 -20.9183 -20.8842 -20.7982 -20.7693 -20.6859 -20.6599 -20.5841 -20.5570 -20.4816 -20.3367 -20.2291 -20.1790 -20.1213 -20.0936 -19.9866 -19.9625 -19.8847 -19.8746 -19.8326 -19.7788 -19.6071 -19.5838 -19.4788 -19.4234 -19.4063 -19.3712 -19.2643 -19.2181 -19.1483 -19.0797 -19.0256 -19.0117 -18.9656 -18.9297 -18.8647 -18.8240 -18.7594 -18.6341 -18.5333 -18.4135 -18.3789 -18.2418 -18.1780 -18.1668 -18.1520 -18.1387 -18.1070 -18.0655 -18.0459 -17.9351 -17.8569 -17.8180 -17.7158 -17.6749 -17.5935 -17.5542 -17.4808 -17.4332 -17.4176 -17.3914 -17.3202 -17.2873 -17.1936 -17.1763 -17.0879 -16.9898 -16.9258 -16.8735 -16.8253 -16.7883 -16.7849 -16.7571 -16.5989 -16.5737 -16.5068 -16.4838 -16.3129 -16.3118 -16.2815 -16.2438 -16.1887 -16.1709 -16.1504 -16.1131 -16.0312 -15.9551 -15.9460 -15.8566 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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">-1958.23816368</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1958.21327784</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-1958.22572076</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2431</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2674362E-05</array>
                  </module>
               </property>
            </propertyList>
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                  <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>
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      </module>
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</module>
