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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">2572.2510999999968</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C206N7/c1-39-26-42-29-45-32-48-34-49-33-47-31-44-28-41-4-3-5-55-56-10-11-61-62-16-17-67-68-20-21-69-70-22-23-72(209-25-24-207)102-101(70)125-124-100(69)99(68)122-120-97(67)95(62)117-116-90(61)89(56)111-103(73(41)55)76(44)106-78(47)108-80(49)109-79(48)107-77(45)104-74(42)85-53(39)6-8-57-59-12-14-63-65-18-19-66-64-15-13-60-58-9-7-54-40(2)27-43-30-46-35-50-36-51-37-52-38-71(208)199-191-83(52)201-84(51)200-82(50)110-81(46)105-75(43)86(54)88(58)113-115-92(60)94(64)123-121-98(66)96(65)119-118-93(63)91(59)114-112(87(57)85)126(104)144-129(107)146-131(109)147-130(108)145-128(106)132(111)133(116)149-150-136(117)138(120)153-155-140(122)143(124)182-186-178(155)176-173-163(153)162(150)167-165(157(145)149)159(147)166-158(146)160-148(144)134(114)135(118)151-152-137(119)139(121)154-156-141(123)142(115)181-185(127(105)113)192(110)203(211-200)197-188(181)183(156)187-179-175(154)164(152)169-168(161(151)160)170(166)171(167)172(173)174(169)177(179)180(176)190-193(186)205(213-204(197)194(187)190)198-189(182)184(125)195(202(102)210-199)196(191)206(198)212-201">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:213,190,23,24,22,210,193,209,194,19,18,206,197,205,198,15,14,202,201,11,10,7,6,2,3,189,166,46,165,142,70,141,94,117,118,95,71,47,212,191,45,188,167,69,164,143,93,140,116,119,96,72,211,192,21,20,208,195,207,196,17,16,204,199,203,200,13,12,9,8,48,5,44,187,168,68,163,92,139,115,144,120,73,97,186,169,185,170,41,40,182,173,181,174,37,178,36,177,33,32,29,28,43,162,145,67,138,91,114,121,42,184,171,183,172,39,38,180,179,35,176,34,175,31,30,161,146,66,137,90,113,65,64,158,157,61,154,60,153,57,150,149,56,160,89,136,112,159,63,62,156,155,59,152,58,151,88,135,111,134,133,85,84,130,87,110,86,132,131,109,108,107,83,106,129,82,105,81,128,104,148,55,126,53,147,80,127,125,54,103,50,122,79,102,52,51,124,77,49,98,74,27,123,101,78,76,1,25,4,26,99,75,100/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:213N1C2C2N2C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C2N1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C1C3C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C3C3C2C2C3C3C1/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;s77;s78;s55s79;s58s80;s81;s82;s59s83;s62s84;s85;s86;s63s87;s66s88;s89;s90;s67s91;s70s92;s93;;s71s95;s74s96;s97;s98;s78;s100;s101;s79s102;s82s103;s104;s105;s83s106;s86s107;s108;s109;s87s110;s90s111;s112;s113;s91s114;s94s115;s116;;s95s118;s98s119;s120;s121;s99s122;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 48 1 23 2 113</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">-22.0557 -21.8799 -21.7588 -21.6486 -21.5503 -21.4962 -21.4348 -21.3647 -21.3441 -21.2639 -21.2197 -21.1983 -21.0907 -21.0548 -20.9203 -20.8661 -20.7460 -20.7290 -20.7019 -20.6890 -20.5781 -20.4947 -20.4201 -20.4020 -20.3187 -20.1720 -20.1179 -20.0539 -19.9971 -19.9711 -19.9503 -19.8655 -19.8365 -19.6316 -19.6032 -19.5573 -19.5089 -19.4208 -19.3814 -19.3384 -19.2580 -19.2257 -19.2163 -19.0683 -19.0559 -18.9681 -18.9210 -18.9132 -18.8874 -18.7783 -18.7586 -18.6346 -18.5792 -18.3324 -18.2796 -18.2162 -18.1777 -18.1667 -18.1484 -18.1434 -18.1089 -18.0964 -18.0276 -17.9766 -17.9407 -17.7556 -17.7378 -17.6990 -17.6024 -17.5864 -17.5135 -17.4639 -17.4402 -17.3637 -17.3126 -17.2888 -17.2118 -17.1523 -17.0460 -16.9967 -16.9146 -16.8682 -16.8409 -16.7960 -16.7789 -16.7576 -16.6536 -16.5095 -16.4440 -16.3504 -16.3318 -16.3263 -16.2812 -16.2245 -16.2105 -16.1946 -16.1645 -16.1303 -16.0456 -15.9596 -15.9322 -15.9135 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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">-1958.22913964</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1958.21134905</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-1958.22024434</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.1768</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6864140E-05</array>
                  </module>
               </property>
            </propertyList>
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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>
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      </module>
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</module>
