<?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 Oct 02 2019 15:04:02) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-10-24T10:26:47.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="8.03672333"
                        xFract="0.94835375"
                        y3="4.65158979"
                        yFract="0.94835375"
                        z3="9.63967086"
                        zFract="0.38729818"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="5.40265719"
                        xFract="0.63752726"
                        y3="3.12701383"
                        yFract="0.63752726"
                        z3="6.22549948"
                        zFract="0.24937712"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="8.3725106"
                        xFract="0.9879775"
                        y3="4.84594072"
                        yFract="0.9879775"
                        z3="4.1631675"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.1013515"
                        xFract="0.8379775"
                        y3="4.11020422"
                        yFract="0.8379775"
                        z3="1.7398946"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="5.2624888"
                        xFract="0.78391789"
                        y3="1.44155442"
                        yFract="0.29390028"
                        z3="8.5139158"
                        zFract="0.35098432"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="4.00069486"
                        xFract="0.63890081"
                        y3="0.67305479"
                        yFract="0.13722062"
                        z3="6.04024485"
                        zFract="0.24883677"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.9636426"
                        xFract="0.9879775"
                        y3="2.39348572"
                        yFract="0.4879775"
                        z3="3.9900765"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="6.64239476"
                        xFract="0.78381944"
                        y3="3.84456381"
                        yFract="0.78381944"
                        z3="8.68200382"
                        zFract="0.35092055"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="2.8641545"
                        xFract="0.3379775"
                        y3="1.65774922"
                        yFract="0.3379775"
                        z3="1.3937126"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.57646393"
                        xFract="0.13722062"
                        y3="3.13375097"
                        yFract="0.63890081"
                        z3="6.04024485"
                        zFract="0.24883677"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="5.5441816"
                        xFract="0.4879775"
                        y3="4.84594072"
                        yFract="0.9879775"
                        z3="3.9900765"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="4.2730225"
                        xFract="0.3379775"
                        y3="4.11020422"
                        yFract="0.8379775"
                        z3="1.5668036"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.43842628"
                        xFract="0.28774049"
                        y3="1.41134121"
                        yFract="0.28774049"
                        z3="8.27152143"
                        zFract="0.34803124"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="1.16507977"
                        xFract="0.13748237"
                        y3="0.67433865"
                        yFract="0.13748237"
                        z3="5.86666691"
                        zFract="0.24883304"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="4.1353136"
                        xFract="0.4879775"
                        y3="2.39348572"
                        yFract="0.4879775"
                        z3="3.8169855"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="3.87136703"
                        xFract="0.29390028"
                        y3="3.8450467"
                        yFract="0.78391789"
                        z3="8.5139158"
                        zFract="0.35098432"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="5.6924835"
                        xFract="0.8379775"
                        y3="1.65774922"
                        yFract="0.3379775"
                        z3="1.5668036"
                        zFract="0.0500"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="HPt16">
                  <atomArray count="1 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Pt.H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;1/rA:17HPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPt/rB:;;s3;s2;s2s5;s2s3s4;s1s2s5;;s2s6;s2s3s4s7;s4s9s11;s5s6s10;s6s10s13;s2s6s7s9s10s11s12;s2s5s8s10s13;s4s7s9s12s15;/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">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">161.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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 H 15Jun2001|PAW_PBE Pt 05Jan2001</array>
                  <array dictRef="cc:atomType" size="2">H Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">1.000 195.080</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">1.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">1 16</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1728">-9.7259 -8.9149 -7.9494 -7.2398 -7.0500 -7.0032 -7.0023 -6.8708 -6.8705 -6.8570 -6.7109 -6.4655 -6.4565 -6.4559 -6.2215 -6.2210 -6.1415 -6.1056 -6.1054 -5.5018 -5.3581 -5.3581 -4.6284 -4.4560 -4.4554 -4.3965 -4.3482 -4.3456 -4.3150 -4.1767 -4.1764 -4.1591 -4.0781 -4.0771 -3.9633 -3.9611 -3.9330 -3.7674 -3.7671 -3.6954 -3.6179 -3.6178 -3.3129 -3.2764 -3.2758 -3.0854 -2.9317 -2.9315 -2.8596 -2.7347 -2.7338 -2.3578 -2.3494 -2.1815 -2.0409 -2.0403 -1.8415 -1.8408 -1.8055 -1.5866 -1.5850 -1.4732 -1.4260 -1.4250 -1.1219 -1.0830 -1.0825 -1.0807 -1.0749 -1.0726 -0.9819 -0.9781 -0.8651 -0.8634 -0.8628 -0.7088 -0.6978 -0.6973 -0.5303 -0.5290 -0.5236 -0.4193 -0.4193 -0.4188 -0.3846 0.1408 0.2709 0.2727 0.9215 1.6275 1.6284 1.8594 1.9281 1.9343 2.0678 2.1686 2.1688 4.0842 4.2368 4.4271 4.5608 4.5654 4.8621 4.8633 4.8736 5.4518 5.4581 5.4889 -9.5603 -8.7746 -7.8052 -7.0809 -7.0179 -6.9136 -6.8879 -6.8118 -6.7494 -6.7383 -6.6038 -6.3843 -6.3740 -6.3709 -6.1792 -6.0950 -6.0471 -5.9903 -5.9610 -5.4540 -5.3118 -5.3078 -4.6694 -4.5446 -4.5185 -4.4281 -4.3632 -4.3052 -4.2793 -4.2764 -4.2524 -4.0596 -4.0219 -3.9890 -3.9346 -3.9248 -3.9007 -3.8755 -3.7568 -3.6824 -3.6552 -3.5060 -3.4361 -3.4323 -3.4069 -3.3049 -3.1645 -3.0282 -2.8887 -2.7546 -2.6485 -2.5268 -2.4443 -2.4363 -2.0282 -2.0103 -1.9357 -1.9077 -1.8447 -1.8188 -1.7604 -1.7528 -1.6050 -1.5158 -1.4458 -1.4253 -1.3421 -1.2077 -1.2026 -1.1492 -1.1182 -1.0847 -1.0384 -0.9760 -0.9609 -0.9317 -0.8383 -0.8230 -0.8005 -0.7634 -0.7041 -0.6432 -0.6357 -0.5942 -0.5906 0.0340 0.3644 0.6385 0.6927 0.9542 1.3104 1.3721 1.8087 2.0522 3.0214 3.1634 3.3360 4.1993 4.3316 4.5475 4.6925 4.7806 4.9549 4.9557 5.3551 5.7014 5.7126 5.8248 -9.0911 -8.4046 -7.4252 -7.1017 -6.6951 -6.6519 -6.5936 -6.5767 -6.4450 -6.4332 -6.3505 -6.1935 -6.1158 -6.1020 -6.0042 -5.8259 -5.7757 -5.6581 -5.5625 -5.3301 -5.1836 -5.1645 -4.8641 -4.7568 -4.7335 -4.6654 -4.5175 -4.4545 -4.3582 -4.2048 -4.1319 -4.0686 -3.9796 -3.9489 -3.9071 -3.8923 -3.8149 -3.8132 -3.7753 -3.7442 -3.7425 -3.7030 -3.6925 -3.6080 -3.4861 -3.4244 -3.3254 -3.1903 -3.1347 -2.8553 -2.7996 -2.7859 -2.7032 -2.6147 -2.5422 -2.5223 -2.4620 -2.3855 -2.3785 -2.1930 -2.1369 -2.0807 -2.0580 -2.0106 -1.9798 -1.6864 -1.6814 -1.6480 -1.6248 -1.6244 -1.4886 -1.4582 -1.4117 -1.4033 -1.3045 -1.2302 -1.1974 -1.1870 -1.1387 -0.9515 -0.9358 -0.9340 -0.8369 -0.6780 -0.6717 -0.0013 0.2394 0.8620 0.9078 1.1986 1.3870 1.7655 2.2219 2.4582 2.6044 4.0727 4.2818 4.5291 4.6507 4.8531 4.9226 5.1629 5.4291 5.6144 6.1948 6.4701 6.5846 6.6185 -8.4461 -8.0006 -7.5222 -6.9756 -6.6619 -6.2474 -6.2349 -6.2253 -6.1391 -6.1280 -6.1209 -5.9107 -5.7753 -5.7463 -5.6806 -5.5298 -5.4931 -5.4683 -5.2097 -5.1619 -5.1091 -4.9602 -4.9374 -4.8822 -4.8400 -4.8353 -4.7526 -4.6832 -4.5054 -4.4370 -4.4108 -4.2524 -4.2246 -4.2154 -4.0395 -4.0027 -3.8776 -3.8599 -3.7587 -3.6937 -3.6608 -3.6152 -3.5392 -3.5249 -3.4929 -3.4669 -3.4596 -3.3649 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                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="HPt16">
                  <atomArray count="1 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Pt.H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;1/rA:17HPtPtPtPtPtPtPtPtPtPtPtPtPtPtPtPt/rB:;;s3;s2;s2s5;s2s3s4;s1s2s5;;s2s6;s2s3s4s7;s4s9s11;s5s6s10;s6s10s13;s2s6s7s9s10s11s12;s2s5s8s10s13;s4s7s9s12s15;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
