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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/"
        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">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
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         <module dictRef="cc:initialization" id="initialization">
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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="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a71" order="S"/>
                  <bond atomRefs2="a29 a70" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a37 a69" order="S"/>
                  <bond atomRefs2="a38 a69" 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 a43" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" 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="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a67" order="S"/>
                  <bond atomRefs2="a57 a68" order="S"/>
                  <bond atomRefs2="a57 a58" 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="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
               </bondArray>
               <formula concise="C71Pt">
                  <atomArray count="71 1" elementType="C Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1047.8377000000007</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C71.Pt/c1-13-34-19-38-23-39-21-36-18-27(6)47-31(10)49-33(12)50-32(11)48-29(8)35(14-2)20-40-24-41-22-37-17-26(5)46-30(9)43(16-4)57-45-25-44(51(38)42(15-3)28(34)7)52(39)63-54(36)60(47)68-62(49)69-61(50)64(53(40)48)56(41)65-55(37)59(46)66(57)71(70(65)69)67(68)58(45)63;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,59,29,38,58,1,22,49,48,23,39,30,11,60,70,69,68,3,9,62,5,66,7,64,71,57,2,21,50,47,24,40,31,10,61,4,67,8,6,63,65,20,37,18,28,46,13,51,32,41,19,17,52,15,56,54,36,27,45,14,42,33,16,53,55,35,26,25,43,44,34;72/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.2,24.2,25.2,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3;/rA:72C1C3C2C3C2C3C2C3C2C3C2C1C3C3C3C3C3C3C3C3C3C1C1C3C3C3C3C3C1C1C3C3C3C3C3C3C3C1C1C3C3C3C3C3C3C3C3C1C1C3C3C3C3C3C3C3C3C1C1C2C3C2C3C2C3C2C3C2C3C3C3Pt/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s2;s13;s4s14;s15;s6s16;s17;s8s18;s19;s10s20;s21;;s13s23;s14;s25;s16s26;s27;;;s30;s24s31;s25s32;s26;s34;s28s35;s36;;;s39;s31s40;s41;s33s42;s34s43;s35;s45;s37s46;s47;;s49;s40s50;s51;s42s52;s53;s44s54;s45s55;s46;s57;;s59;s50s60;s61;s52s62;s63;s54s64;s65;s56s66;s57s67;s37s38;s20s29;s18s28;s69s70s71;/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">294.0000</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 Pt 04Feb2005</array>
                  <array dictRef="cc:atomType" size="2">C Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">12.011 195.080</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">4.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">71 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">-22.0410 -21.4674 -21.4672 -21.4092 -21.4089 -21.3876 -21.1774 -20.1826 -20.1824 -20.1567 -20.1049 -20.1044 -19.8863 -19.5459 -19.5455 -19.5003 -19.4627 -19.4625 -19.0010 -17.7714 -17.7712 -17.7607 -17.6680 -17.6679 -17.6466 -17.6383 -17.6379 -17.6266 -17.5408 -17.5403 -17.0814 -16.8840 -16.8836 -16.3354 -15.7272 -15.7270 -15.6092 -15.2514 -15.1672 -15.1669 -14.7380 -14.0905 -14.0900 -14.0657 -14.0025 -14.0019 -13.9931 -13.9735 -13.9733 -13.9546 -13.7867 -13.7860 -13.0443 -13.0438 -12.8217 -12.3362 -12.3355 -12.2384 -12.0993 -12.0992 -11.4353 -10.8785 -10.7544 -10.7541 -10.6414 -10.6412 -10.6145 -10.6092 -10.6040 -10.6034 -10.5574 -10.5570 -10.5202 -10.4389 -10.4385 -10.3519 -10.2463 -10.2460 -10.2012 -9.5111 -9.4626 -9.4621 -9.3986 -9.3985 -9.3717 -9.2255 -9.2251 -9.2115 -9.1777 -9.0201 -9.0198 -9.0034 -8.8766 -8.8764 -8.6472 -8.5139 -8.5137 -8.4313 -8.3732 -8.3728 -8.3569 -8.2680 -8.2673 -7.9898 -7.9864 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                  </module>
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-657.63315843</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-657.62628433</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-657.62972138</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.5338</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6754131E-05</array>
                  </module>
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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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         </module>
      </module>
   </module>
</module>
