<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        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>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-07-10T13:30:56.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801931899372246</scalar>
                  <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="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a37 a44" 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="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a55" order="S"/>
                  <bond atomRefs2="a45 a65" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" 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 a64" 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 a69" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
               </bondArray>
               <formula concise="C67PRu">
                  <atomArray count="67 1 1" elementType="C P Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">936.7606610000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C67P.Ru/c1-13-37-17-42-22-44-20-40-16-28(4)53-33(9)55-35(11)58-36(12)57-30(6)38(14-2)18-43-21-41-19-39-15-27(3)45-23-47(39)48-25-50(64(58)66(59(41)48)62(43)57)49(55)26-51(53)60(40)67(68)63(44)65-52-24-46(31(45)7)32(8)54(52)34(10)56(29(37)5)61(42)65;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,53,54,1,14,42,43,35,13,26,25,34,3,64,56,11,5,62,58,9,60,7,65,67,66,30,55,12,15,52,44,36,24,27,33,41,4,63,57,10,59,6,61,8,45,37,46,47,31,38,22,29,23,28,32,16,51,40,48,21,17,50,19,39,18,49,20,68;69/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.2,24.2,25.2,26.2,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.1;/rA:69C1C1C2C3C2C3C2C3C2C3C2C3C1C1C3C3C3C3C3C3C3C3C3C3C1C1C3C3C3C2C3C3C3C1C1C3C3C3C3C3C3C1C1C3C3C3C3C3C3C3C3C3C1C1C3C2C3C2C3C2C3C2C3C2C3C3C3P2Ru/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;;;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;;;s45s54;s55;s46s56;s57;s48s58;s59;s50s60;s61;s52s62;s53s63;s45s46;s38s47;s29s37;s20;s65s66s67s68;/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">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">281.0000</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="3">PAW_PBE C 08Apr2002|PAW_PBE P 17Jan2003|PAW_PBE Ru 04Feb2005</array>
                  <array dictRef="cc:atomType" size="3">C P Ru</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">12.011 30.974 101.070</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">4.000 5.000 8.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">67 1 1</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">1 1 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="1">1</array>
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                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="216">-22.1531 -21.6536 -21.6147 -21.5291 -21.4006 -21.3058 -20.8492 -20.2697 -20.2143 -20.1593 -20.0601 -20.0262 -19.9165 -19.6022 -19.5468 -19.4230 -19.1307 -19.0017 -18.2779 -17.8393 -17.8114 -17.8031 -17.7849 -17.7062 -17.6712 -17.6232 -17.3919 -17.2767 -17.2212 -17.1505 -16.6654 -16.2623 -16.0584 -15.7006 -15.5836 -15.5381 -15.0344 -14.9184 -14.8286 -14.7665 -14.2497 -14.0636 -14.0588 -14.0397 -14.0181 -13.9795 -13.9406 -13.6423 -13.5263 -13.3465 -12.9247 -12.8413 -12.6654 -12.5995 -12.3289 -11.9514 -11.7648 -11.6231 -11.3770 -11.2703 -10.8455 -10.7946 -10.7499 -10.6834 -10.6505 -10.6441 -10.5811 -10.5136 -10.4277 -10.3662 -10.3218 -10.3157 -10.2422 -9.9999 -9.8649 -9.6246 -9.6013 -9.5507 -9.5375 -9.4979 -9.3989 -9.3090 -9.1958 -9.0499 -9.0196 -8.9638 -8.9332 -8.8742 -8.8104 -8.7896 -8.7615 -8.6247 -8.3567 -8.2113 -8.1765 -8.1364 -8.0593 -8.0271 -7.9995 -7.9902 -7.9546 -7.9211 -7.8447 -7.8171 -7.7071 -7.5657 -7.4157 -7.3477 -7.2610 -7.2211 -7.1706 -7.0902 -6.9297 -6.9060 -6.8333 -6.7888 -6.5559 -6.4895 -6.3109 -6.0736 -5.9448 -5.8686 -5.4554 -5.4390 -5.4182 -5.4085 -5.3255 -5.3056 -5.2855 -5.2604 -5.1972 -5.1032 -4.9600 -4.8121 -4.6876 -4.2936 -4.1149 -3.5901 -3.2206 -2.8144 -2.6422 -2.4275 -2.3697 -2.1039 -1.9554 -0.9749 -0.9629 -0.8532 -0.7662 -0.3946 -0.3238 -0.2876 -0.2514 -0.2385 -0.1870 -0.1482 0.1111 0.4590 0.5900 0.9163 1.3445 1.4104 1.4295 1.4465 1.4596 1.4638 1.5215 1.5697 1.6939 1.7196 1.8743 2.2112 2.2386 2.2433 2.2573 2.2767 2.2804 2.3518 2.3894 2.4643 2.5614 2.6149 2.6204 2.6245 2.6380 2.6436 2.6597 2.7194 2.8432 2.9687 3.0377 3.2136 3.2518 3.2657 3.2727 3.2790 3.3169 3.3720 3.4420 3.5337 3.6448 3.6572 3.6590 3.6719 3.6864 3.7458 3.7690 3.8386 3.9436 4.0228 4.0433 4.0640 4.0720 4.0828 4.0966 4.1323</array>
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                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="207"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="129"
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                            units="nonsi:electronvolt">-625.30944489</array>
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                            units="nonsi:electronvolt">-2.7283</array>
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                  <bond atomRefs2="a53 a64" 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 a69" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
               </bondArray>
               <formula concise="C67PRu">
                  <atomArray count="67 1 1" elementType="C P Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">936.7606610000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C67P.Ru/c1-13-36-17-41-22-43-20-39-16-27(4)50-32(9)55-35(12)54-34(11)53-29(6)37(14-2)18-42-21-40-19-38-15-26(3)44-23-46(38)47-25-49(61(54)64(56(40)47)58(42)53)63(55)67-65(50)60(39)66(68-67)59(43)62-48-24-45(30(44)7)31(8)51(48)33(10)52(28(36)5)57(41)62;/q-1;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,53,54,1,14,42,43,35,13,26,34,25,3,64,56,11,5,62,58,9,60,7,65,67,66,55,12,15,52,44,36,24,27,41,33,4,63,57,10,59,6,61,8,45,37,46,47,29,38,23,28,16,51,40,32,48,17,50,19,21,39,18,31,49,22,20,30,68;69/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.2,24.2,25.2,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68-1;/rA:69C1C1C2C3C2C3C2C3C2C3C2C3C1C1C3C3C3C3C3C3C3C3C3C3C1C1C3C3C3C3C3C3C3C1C1C3C3C3C3C3C3C1C1C3C3C3C3C3C3C3C3C3C1C1C3C2C3C2C3C2C3C2C3C2C3C3C3PRu/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;;;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;;;s45s54;s55;s46s56;s57;s48s58;s59;s50s60;s61;s52s62;s53s63;s45s46;s38s47;s29s37;s20s30;s65s66s67s68;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
