<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        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/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
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                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
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               <parameter dictRef="cc:subversion">
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         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</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="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a34 a70" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a68" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a65" order="S"/>
                  <bond atomRefs2="a55 a66" order="S"/>
                  <bond atomRefs2="a55 a56" 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="a64 a65" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a69 a68" order="S"/>
                  <bond atomRefs2="a70 a67" order="S"/>
               </bondArray>
               <formula concise="C68P2">
                  <atomArray count="68 2" elementType="C P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">878.6751220000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C68P2/c1-23-7-29-15-34-18-32-11-25-3-4-27-13-36-20-37-17-31-9-24(2)10-38-21-69-22-39-14-28-6-5-26-12-33-19-35-16-30(8-23)40(29)52-46(34)55-48(32)53-42(25)43(27)57-50(36)67(51(37)66(69)41(31)38)70-65(39)62-45(28)44(26)54-49(33)56(47(35)52)58(55)59-60(53)63(57)68(70)64(62)61(54)59">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:56,3,2,1,58,57,44,66,5,15,14,60,11,45,33,64,7,25,62,9,26,34,55,4,13,59,12,46,43,65,6,24,61,32,63,10,8,16,35,54,17,23,22,48,47,42,52,31,50,20,18,53,30,49,41,51,21,40,39,29,38,36,28,37,68,67,19,27,70,69/CRV:1.1,2.1,3.2,4.2,5.2,6.2,7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3/rA:70C2C2C1C3C2C3C2C3C2C3C2C3C3C2C2C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C1C2C2C3C2C3C2C3C2C3C2C3C3PP/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s2;s13;s4;s15;s6s16;s8;s18;s10s19;s20;s12s21;s13s22;s14;s24;s16;;s21s27;s28;s23s29;s24s30;s25;s32;;s34;;s27s36;s37;s29s38;s39;s31s40;s32s41;s33;s43;s35;s45;s36s46;s47;s38s48;s49;s40s50;s51;s42s52;s43s53;s44;s55;s46;s57;s48s58;s59;s50s60;s61;s52s62;s63;s54s64;s55s65;s17s18;s35s36;s19s27s68;s26s34s67;/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">-1</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">282.0000</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="2">PAW_PBE C 08Apr2002|PAW_PBE P 17Jan2003</array>
                  <array dictRef="cc:atomType" size="2">C P</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">12.011 30.974</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">4.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">68 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1080">-22.1317 -21.6312 -21.5369 -21.5084 -21.4788 -21.3148 -21.0970 -20.2959 -20.2377 -20.1724 -20.1135 -20.0695 -19.9036 -19.6321 -19.5956 -19.4956 -19.4878 -19.2108 -18.8786 -17.8253 -17.8197 -17.7961 -17.7507 -17.7330 -17.6941 -17.6820 -17.6501 -17.5377 -17.4154 -17.2000 -17.1712 -16.6876 -16.4998 -16.0800 -15.8020 -15.6804 -15.6788 -15.1621 -14.9801 -14.8655 -14.7929 -14.1291 -14.1058 -14.0780 -14.0650 -14.0376 -13.9867 -13.9130 -13.8957 -13.6580 -13.5882 -13.2574 -13.1027 -12.9327 -12.7023 -12.2922 -12.2371 -12.0512 -11.9594 -11.6852 -11.3729 -10.8298 -10.7782 -10.7302 -10.7173 -10.6586 -10.6515 -10.6354 -10.5854 -10.5156 -10.4935 -10.4648 -10.4403 -10.2401 -10.2325 -10.1643 -9.9624 -9.9139 -9.6233 -9.5198 -9.4978 -9.4751 -9.4122 -9.2574 -9.2298 -9.1501 -9.0887 -9.0321 -9.0234 -8.9837 -8.8500 -8.8422 -8.7633 -8.7478 -8.5838 -8.4812 -8.4352 -8.2329 -8.1551 -8.1221 -8.1119 -8.0557 -8.0401 -7.9956 -7.8912 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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a67" order="S"/>
                  <bond atomRefs2="a18 a67" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a69" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a26 a70" order="S"/>
                  <bond atomRefs2="a27 a69" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a34 a70" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a68" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a65" order="S"/>
                  <bond atomRefs2="a55 a66" order="S"/>
                  <bond atomRefs2="a55 a56" 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="a64 a65" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a69 a68" order="S"/>
                  <bond atomRefs2="a70 a67" order="S"/>
               </bondArray>
               <formula concise="C68P2">
                  <atomArray count="68 2" elementType="C P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">878.6751220000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C68P2/c1-23-7-29-15-34-18-32-11-25-3-4-27-13-36-20-37-17-31-9-24(2)10-38-21-69-22-39-14-28-6-5-26-12-33-19-35-16-30(8-23)40(29)52-46(34)55-48(32)53-42(25)43(27)57-50(36)67(51(37)66(69)41(31)38)70-65(39)62-45(28)44(26)54-49(33)56(47(35)52)58(55)59-60(53)63(57)68(70)64(62)61(54)59">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:56,3,2,1,58,57,44,66,5,15,14,60,11,45,33,64,7,25,62,9,26,34,55,4,13,59,12,46,43,65,6,24,61,32,63,10,8,16,35,54,17,23,22,48,47,42,52,31,50,20,18,53,30,49,41,51,21,40,39,29,38,36,28,37,68,67,19,27,70,69/CRV:1.1,2.1,3.2,4.2,5.2,6.2,7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3/rA:70C2C2C1C3C2C3C2C3C2C3C2C3C3C2C2C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C1C2C2C3C2C3C2C3C2C3C2C3C3PP/rB:s1;;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s2;s13;s4;s15;s6s16;s8;s18;s10s19;s20;s12s21;s13s22;s14;s24;s16;;s21s27;s28;s23s29;s24s30;s25;s32;;s34;;s27s36;s37;s29s38;s39;s31s40;s32s41;s33;s43;s35;s45;s36s46;s47;s38s48;s49;s40s50;s51;s42s52;s43s53;s44;s55;s46;s57;s48s58;s59;s50s60;s61;s52s62;s63;s54s64;s55s65;s17s18;s35s36;s19s27s68;s26s34s67;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
