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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
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        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
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        id="vasp.outcar">
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         </module>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">12.0</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">60.0</scalar>
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                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a67" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a68" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a66" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a51" order="S"/>
                  <bond atomRefs2="a42 a52" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a53" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a55" order="S"/>
                  <bond atomRefs2="a45 a65" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a66" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a65 a74" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a73" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
               </bondArray>
               <formula concise="C65H3N4O2">
                  <atomArray count="65 3 4 2" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">868.7211000000007</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C65H3N4O2/c1-11-14-35-20-39-21-36-17-18-42-49-27(4)26(3)44-30(7)47-31(8)45-28(5)34(12-2)19-38-23-40-24-41-22-37-15-13-16-43-58-33(10)48-32(9)46(29(35)6)51(39)55(61(48)66-58)52(36)62(42)68(25-70)63(49)57(44)64-56(47)54(50(38)45)53(40)65(69(64)71)60(41)67-59(37)43/h25,66-67H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,11,13,12,42,14,25,34,26,35,2,64,53,3,54,43,9,10,62,5,7,56,60,58,70,24,23,52,15,33,41,27,36,63,4,8,55,61,6,59,57,21,44,32,51,16,40,28,22,50,17,19,48,49,18,39,31,37,45,46,29,20,30,38,47,68,65,67,66,71,69/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.2,12.2,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.2,24.2,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,70.1,71.1/rA:74C1C2C2C3C2C3C2C3C2C2C1C1C1C1C3C3C3C3C3C3C3C3C3C3C1C1C3C3C3C3C3C3C3C1C1C3C3C3C3C3C3C1C2C3C3C3C3C3C3C3C3C3C2C2C3C2C3C2C3C2C3C2C3C2NNNNO1C3O1HHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;;;;;s4s14;s15;s6s16;s17;s8s18;s19;s10s20;s21;s12s22;s13s23;;;s16s26;s27;s18s28;s22;s30;s24s31;s25s32;;;s28s35;s36;s31;s38;s33s39;s34s40;;;s37s43;s44;;s46;s47;s39s48;s49;s41s50;s42s51;s43;s53;s45s54;s55;s46s56;s57;s48s58;s59;s50s60;s61;s52s62;s11s63;s45s46;s38s47;s20s30;s29s37;s66;s67;s70;s70;s68;s65;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</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">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0150</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">295.0000</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">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</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="7">PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="7">C N O C O H H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">12.011 14.001 16.000 12.011 16.000 1.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">4.000 5.000 6.000 4.000 6.000 1.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">64 4 1 1 1 2 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.400965934 12.818849059 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-7.400965934 12.818849059 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 12.000000000</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1140">-25.6716 -24.2542 -22.7424 -22.4238 -22.2650 -21.1108 -20.7587 -20.5837 -20.5304 -20.4031 -20.0941 -19.7490 -19.5008 -19.3079 -19.1764 -19.0830 -18.9426 -18.8918 -18.7098 -18.6673 -18.3966 -18.0363 -17.4817 -17.4582 -17.1516 -17.0583 -16.9215 -16.8811 -16.8522 -16.8243 -16.7114 -16.6721 -16.3203 -16.2754 -16.1819 -15.5043 -15.2892 -15.2068 -14.8645 -14.7720 -14.3627 -14.3273 -14.0375 -13.8103 -13.7238 -13.6009 -13.5352 -13.3984 -13.3084 -13.2280 -13.1432 -13.0146 -12.8172 -12.6437 -12.4725 -12.2326 -12.1195 -11.8990 -11.8168 -11.5724 -11.3800 -11.2458 -11.0764 -10.7848 -10.6298 -10.3710 -10.3223 -10.1327 -10.0344 -9.9386 -9.9096 -9.8471 -9.8176 -9.7884 -9.7587 -9.6827 -9.6518 -9.6368 -9.5711 -9.3748 -9.2411 -9.1829 -9.1696 -9.0282 -8.8988 -8.8513 -8.7115 -8.6528 -8.5715 -8.5555 -8.4983 -8.4277 -8.3168 -8.2621 -8.2088 -8.1891 -8.0296 -7.9799 -7.8177 -7.7903 -7.7572 -7.7339 -7.6351 -7.6118 -7.5982 -7.5151 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      </module>
   </module>
</module>
