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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"
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        id="vasp.outcar">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a101 a133" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a102 a136" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a137" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
                  <bond atomRefs2="a107 a139" order="S"/>
                  <bond atomRefs2="a107 a112" order="S"/>
                  <bond atomRefs2="a108 a115" order="S"/>
                  <bond atomRefs2="a108 a109" order="S"/>
                  <bond atomRefs2="a108 a142" order="S"/>
                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a111 a116" order="S"/>
                  <bond atomRefs2="a111 a143" order="S"/>
                  <bond atomRefs2="a112 a113" order="S"/>
                  <bond atomRefs2="a113 a145" order="S"/>
                  <bond atomRefs2="a113 a118" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a114 a121" order="S"/>
                  <bond atomRefs2="a114 a148" order="S"/>
                  <bond atomRefs2="a116 a221" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a117 a149" order="S"/>
                  <bond atomRefs2="a117 a214" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a119 a122" order="S"/>
                  <bond atomRefs2="a119 a151" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a125" order="S"/>
                  <bond atomRefs2="a120 a154" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a123 a157" order="S"/>
                  <bond atomRefs2="a123 a127" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a130" order="S"/>
                  <bond atomRefs2="a124 a160" order="S"/>
                  <bond atomRefs2="a126 a131" order="S"/>
                  <bond atomRefs2="a126 a161" order="S"/>
                  <bond atomRefs2="a126 a211" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a128 a163" order="S"/>
                  <bond atomRefs2="a128 a133" order="S"/>
                  <bond atomRefs2="a129 a166" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a136" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a132 a137" order="S"/>
                  <bond atomRefs2="a132 a167" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a169" order="S"/>
                  <bond atomRefs2="a135 a172" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a173" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a175" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a141 a148" order="S"/>
                  <bond atomRefs2="a141 a178" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a144 a149" order="S"/>
                  <bond atomRefs2="a144 a179" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a181" order="S"/>
                  <bond atomRefs2="a146 a151" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
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                  <bond atomRefs2="a147 a184" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a155" order="S"/>
                  <bond atomRefs2="a150 a185" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a157" order="S"/>
                  <bond atomRefs2="a152 a187" order="S"/>
                  <bond atomRefs2="a153 a160" order="S"/>
                  <bond atomRefs2="a153 a190" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a155 a217" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a213" order="S"/>
                  <bond atomRefs2="a156 a217" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a156 a191" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a163" order="S"/>
                  <bond atomRefs2="a158 a193" order="S"/>
                  <bond atomRefs2="a159 a196" order="S"/>
                  <bond atomRefs2="a159 a166" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a197" order="S"/>
                  <bond atomRefs2="a162 a167" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a199" order="S"/>
                  <bond atomRefs2="a164 a169" order="S"/>
                  <bond atomRefs2="a165 a202" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
                  <bond atomRefs2="a165 a172" order="S"/>
                  <bond atomRefs2="a167 a168" order="S"/>
                  <bond atomRefs2="a168 a173" order="S"/>
                  <bond atomRefs2="a168 a203" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a170 a205" order="S"/>
                  <bond atomRefs2="a171 a172" order="S"/>
                  <bond atomRefs2="a171 a208" order="S"/>
                  <bond atomRefs2="a173 a174" order="S"/>
                  <bond atomRefs2="a174 a209" order="S"/>
                  <bond atomRefs2="a175 a176" order="S"/>
                  <bond atomRefs2="a176 a181" order="S"/>
                  <bond atomRefs2="a177 a178" order="S"/>
                  <bond atomRefs2="a177 a184" order="S"/>
                  <bond atomRefs2="a179 a180" order="S"/>
                  <bond atomRefs2="a180 a185" order="S"/>
                  <bond atomRefs2="a181 a182" order="S"/>
                  <bond atomRefs2="a182 a187" order="S"/>
                  <bond atomRefs2="a183 a190" order="S"/>
                  <bond atomRefs2="a183 a184" order="S"/>
                  <bond atomRefs2="a185 a186" order="S"/>
                  <bond atomRefs2="a186 a191" order="S"/>
                  <bond atomRefs2="a187 a188" order="S"/>
                  <bond atomRefs2="a188 a193" order="S"/>
                  <bond atomRefs2="a189 a196" order="S"/>
                  <bond atomRefs2="a189 a190" order="S"/>
                  <bond atomRefs2="a191 a192" order="S"/>
                  <bond atomRefs2="a192 a197" order="S"/>
                  <bond atomRefs2="a193 a194" order="S"/>
                  <bond atomRefs2="a194 a199" order="S"/>
                  <bond atomRefs2="a195 a202" order="S"/>
                  <bond atomRefs2="a195 a196" order="S"/>
                  <bond atomRefs2="a197 a198" order="S"/>
                  <bond atomRefs2="a198 a203" order="S"/>
                  <bond atomRefs2="a199 a200" order="S"/>
                  <bond atomRefs2="a200 a205" order="S"/>
                  <bond atomRefs2="a201 a208" order="S"/>
                  <bond atomRefs2="a201 a202" order="S"/>
                  <bond atomRefs2="a203 a204" order="S"/>
                  <bond atomRefs2="a204 a209" order="S"/>
                  <bond atomRefs2="a205 a206" order="S"/>
                  <bond atomRefs2="a207 a208" order="S"/>
                  <bond atomRefs2="a209 a210" order="S"/>
                  <bond atomRefs2="a211 a217" order="S"/>
                  <bond atomRefs2="a212 a220" order="S"/>
                  <bond atomRefs2="a217 a218" order="S"/>
                  <bond atomRefs2="a217 a219" order="S"/>
                  <bond atomRefs2="a220 a221" order="S"/>
                  <bond atomRefs2="a220 a222" order="S"/>
                  <bond atomRefs2="a221 a223" order="S"/>
               </bondArray>
               <formula concise="C212H6Cl2O2Pt">
                  <atomArray count="212 6 2 2 1" elementType="C H Cl O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2844.2511999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2C72.C68H6O2.2ClH.Pt/c2*1-23-7-29-15-37-19-33-11-25-3-5-27-13-35-21-39-17-31-9-24(2)10-32-18-40-22-36-14-28-6-4-26-12-34-20-38-16-30(8-23)41(29)55-47(37)61-51(33)57-43(25)45(27)59-53(35)63-49(39)56(42(31)32)50(40)64-54(36)60-46(28)44(26)58-52(34)62(48(38)55)65(61)71-67(57)69(59)72(66(63)64)70(60)68(58)71;1-13-39-20-43-23-44-22-41-18-30(4)47-26-48(41)61-59(44)64-58(43)55(33(39)7)38(12)57-37(11)54-35(9)52-32(6)19-42-24-46-25-45-21-40(14-2)34(8)56-36(10)53(31(5)17-29(47)3)67-65(60(45)56)68(46,15-16-70-67)28-51(42)49(52)27-50(54)62(63(57)64)66(61)69;;;/h;;15-17,26-28H;2*1H;/q;;-1;;;+3/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1,206,31,175,32,176,7,37,170,200,25,139,68,182,13,73,134,194,19,106,101,188,2,205,26,140,67,181,8,38,169,199,20,107,100,187,14,74,133,193,43,164,61,145,62,146,49,79,128,158,55,112,95,152,44,163,56,113,94,151,50,80,127,157,85,123,90,118,91,119,86,122;4,207,34,178,33,177,10,40,171,201,28,142,69,183,16,76,135,195,22,109,102,189,3,208,27,141,70,184,9,39,172,202,21,108,103,190,15,75,136,196,46,165,64,148,63,147,52,82,129,159,58,115,96,153,45,166,57,114,97,154,51,81,130,160,88,124,93,121,92,120,87,125;35,6,30,36,24,5,29,12,11,18,17,23,210,41,221,220,60,72,179,174,77,105,138,143,110,98,155,117,65,71,59,180,204,47,186,53,192,198,209,42,104,144,173,137,78,111,66,99,150,156,149,185,54,191,203,48,197,168,132,83,131,161,162,167,84,126,89,116,211,212;218;219;217/E:2*(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24)(25,26,27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46)(47,48,49,50)(51,52,53,54)(55,56)(57,58,59,60)(61,62,63,64)(65,66)(67,68,69,70)(71,72);;;;/CRV:2*1.1,2.1,3.2,4.2,5.2,6.2,7.2,8.2,9.2,10.2,11.2,12.2,13.2,14.2,15.2,16.2,17.2,18.2,19.2,20.2,21.2,22.2,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3,72.3;1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.2,14.2,15.3,16.3,17.3,18.2,19.2,20.2,21.2,22.2,23.2,24.2,25.2,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,69-1;;;/rA:223C1C3C3C1C1C1C2C3C3C2C1C1C2C3C3C2C1C1C2C3C3C2C1C1C2C3C3C2C1C1C2C2C2C2C1C1C2C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C2C2C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C2C2C3C3C2C2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C2C2C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C3C3C2C2C2C2C2C2C3C3C2C2C3C3C3C3C2C2C3C3C3C3C2C2C3C3C3C3C2C2C3C3C3C3C1C1C3C3C2OOHHHHPtClClC3C3HH/rB:s1;;s3;;;s2;s7;;s3s9;;;s8;s13;;s9s15;;;s14;s19;;s15s21;;;s20;s25;;s21s27;;;s26;s31;;s27s33;;;s2;s37;;s3s39;s6;s41;s8s38;s43;;s9s39s45;s12s42;s47;s14s44;s49;;s15s45s51;s18s48;s53;s20s50;s55;;s21s51s57;s24s54;s59;s26s56;s61;;s27s57s63;s30s60;s65;s32s62;s67;;s33s63s69;s36s66;s71;s38;s73;;s39s75;s42;s77;s44s74;s79;;s45s75s81;s48s78;s83;s50s80;s85;;s51s81s87;s54s84;s56s86;s90;;s57s87s92;s62s91;s94;;s63s92s96;s66;s98;s68s95;s100;;s69s96s102;s72s99;s104;s74;s106;;s75s108;s78;s110;s80s107;s112;;s81s108s114;s84s111;s116;s86s113;s118;;s87s114s120;s91s119;s122;;s92s120s124;;s95s123;s127;;s96s124s129;s99s126;s131;s101s128;s133;;s102s129s135;s105s132;s137;s107;s139;;s108s141;s111;s143;s113s140;s145;;s114s141s147;s117s144;s149;s119s146;s151;;s120s147s153;s150;s155;s123s152;s157;;s124s153s159;s126s156;s161;s128s158;s163;;s129s159s165;s132s162;s167;s134s164;s169;;s135s165s171;s138s168;s173;s140;s175;;s141s177;s144;s5s179;s146s176;s181;;s147s177s183;s150s180;s11s185;s152s182;s187;;s153s183s189;s156s186;s17s191;s158s188;s193;;s159s189s195;s162s192;s23s197;s164s194;s199;;s165s195s201;s168s198;s29s203;s170s200;s205;;s171s201s207;s174s204;s35s209;s126;s89;s155;s117;s98;s60;s155s156s211;s217;s217;s212;s116s220;s220;s221;/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">890.0000</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 O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Pt 04Feb2005|PAW_PBE Cl 17Jan2003|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="7">C O H Pt Cl C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">12.011 16.000 1.000 195.080 35.453 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">4.000 6.000 1.000 10.000 7.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">210 2 4 1 2 2 2</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>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
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                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2009.62885368</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-2009.61551832</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-2009.62218600</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3801</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4139686E-04</array>
                  </module>
               </property>
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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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         </module>
      </module>
   </module>
</module>
