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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/"
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        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"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
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            <parameterList>
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               </parameter>
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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">60.0</scalar>
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                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a26 a68" order="S"/>
                  <bond atomRefs2="a27 a70" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a68" order="S"/>
                  <bond atomRefs2="a35 a67" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a51" 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 a45" 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="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a49" 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 a63" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a65" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a66" order="S"/>
                  <bond atomRefs2="a56 a57" 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="a67 a71" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
               </bondArray>
               <formula concise="C68PtS3">
                  <atomArray count="68 1 3" elementType="C Pt S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1108.0006000000008</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C68S3.Pt/c1-25-5-12-37-30(17-25)11-14-43-67(37)69-16-15-34-20-31-8-9-32-21-36-24-41-27(3)38-19-26(2)18-35-23-40-28(4)39-22-33-7-6-29-10-13-42(70-43)53-45(29)47(33)56-52(39)58-51(40)54(44(35)38)50(41)57-49(36)55-46(32)48(31)63-65-61(55)60(59(57)58)62(56)64(53)68(65)71-66(34)63;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,58,7,28,22,3,2,57,56,5,9,21,6,8,37,27,11,48,60,47,66,23,38,64,12,59,62,29,4,10,46,55,13,36,49,65,20,61,30,39,63,17,18,50,15,44,14,45,54,52,40,31,16,51,43,24,53,41,42,32,33,25,35,26,34,67,19,68,70,69,71;72/CRV:1.1,2.1,3.1,4.1,5.2,6.2,7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.2,24.2,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3;/rA:72C1C2C2C3C2C2C1C2C2C3C2C3C3C3C3C3C3C3C3C3C2C2C2C3C3C3C2C1C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C2C2C1C3C2C3C3C3C2C3C2C3C3S3S3SPt/rB:;s2;s3;s4;s5;;;s8;s9;s10;s1s11;s2;s13;s4s14;s15;s6s16;s8;s18;s10s19;s20;s12s21;s13;s14;s24;s16s25;;;s28;s23s29;s24s30;s25;s32;s33;s34;;s27s36;;s29s38;s39;s31s40;s32s41;s33;s43;s35s44;s45;s36s46;;s38s48;s49;s40s50;s51;s42s52;s43s53;s44;s55;s46s56;;s48s58;s59;s50s60;s7s61;s52s62;s63;s54s64;s55s65;s35s36;s26s34;s17s18;s19s27;s67s68;s69s70;/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">300.0000</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 S 17Jan2003|PAW_PBE Pt 04Feb2005</array>
                  <array dictRef="cc:atomType" size="3">C S Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">12.011 32.066 195.080</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">4.000 6.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">68 3 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">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="1140">-22.0493 -21.5976 -21.4358 -21.4175 -21.4062 -21.3177 -21.2273 -20.3957 -20.1905 -20.1854 -20.0920 -20.0189 -19.9325 -19.6402 -19.5734 -19.5331 -19.5053 -19.2743 -19.2235 -18.1613 -18.0399 -17.7619 -17.7204 -17.6712 -17.6659 -17.6513 -17.6409 -17.6372 -17.5562 -17.3295 -17.2316 -16.9817 -16.8236 -16.7486 -16.1852 -15.6440 -15.5751 -15.4173 -15.3589 -15.1269 -15.0519 -14.5514 -14.2431 -14.0802 -14.0496 -14.0339 -14.0329 -14.0033 -14.0007 -13.9261 -13.8731 -13.6178 -13.2048 -12.9554 -12.8859 -12.4768 -12.3999 -12.3531 -12.2093 -12.0277 -11.5707 -11.2780 -10.8417 -10.8199 -10.7666 -10.7403 -10.6638 -10.6423 -10.6340 -10.6217 -10.5533 -10.5509 -10.4924 -10.4783 -10.4459 -10.4274 -10.1808 -10.0877 -9.8399 -9.6860 -9.6651 -9.5179 -9.4082 -9.3773 -9.3258 -9.2802 -9.2242 -9.1720 -9.1055 -9.0542 -9.0261 -9.0127 -8.9247 -8.9005 -8.7089 -8.5415 -8.5273 -8.5096 -8.4919 -8.4423 -8.3699 -8.3320 -8.2689 -8.1401 -8.0707 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                            size="1"
                            units="nonsi:electronvolt">0.8350908E-05</array>
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
