<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2026-02-11T16:34:36.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.231900215311603</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.139099121</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">79.48</scalar>
               </crystal>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="8.20262008"
                        xFract="0.49138001"
                        y3="0.76164375"
                        yFract="0.06897"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.74138001"
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                        z3="0.38091498"
                        zFract="0.01578"/>
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                        y3="5.33117509"
                        yFract="0.48276001"
                        z3="0.38091498"
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                        y3="5.33117509"
                        yFract="0.48276001"
                        z3="0.38091498"
                        zFract="0.01578"/>
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                        id="a8"
                        x3="14.35454835"
                        xFract="0.814655"
                        y3="5.33117509"
                        yFract="0.48276001"
                        z3="0.38091498"
                        zFract="0.01578"/>
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                        id="a9"
                        x3="4.10127786"
                        xFract="0.13793001"
                        y3="9.9007062"
                        yFract="0.89655"
                        z3="0.76158858"
                        zFract="0.03155"/>
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                        id="a10"
                        x3="8.20257762"
                        xFract="0.38793001"
                        y3="9.9007062"
                        yFract="0.89655"
                        z3="0.76158858"
                        zFract="0.03155"/>
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                        id="a11"
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                        xFract="0.63793001"
                        y3="9.9007062"
                        yFract="0.89655"
                        z3="0.76158858"
                        zFract="0.03155"/>
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                        xFract="0.88793001"
                        y3="9.9007062"
                        yFract="0.89655"
                        z3="0.76158858"
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                        yFract="0.31033999"
                        z3="1.14250356"
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                        id="a14"
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                        xFract="0.46120749"
                        y3="3.4271207"
                        yFract="0.31033999"
                        z3="1.14250356"
                        zFract="0.04733"/>
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                        xFract="0.96120749"
                        y3="3.4271207"
                        yFract="0.31033999"
                        z3="1.14250356"
                        zFract="0.04733"/>
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                        id="a17"
                        x3="2.0506486"
                        xFract="0.0344825"
                        y3="7.99676236"
                        yFract="0.72413999"
                        z3="1.52317715"
                        zFract="0.0631"/>
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                        id="a18"
                        x3="6.15194836"
                        xFract="0.2844825"
                        y3="7.99676236"
                        yFract="0.72413999"
                        z3="1.52317715"
                        zFract="0.0631"/>
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                        xFract="0.5344825"
                        y3="7.99676236"
                        yFract="0.72413999"
                        z3="1.52317715"
                        zFract="0.0631"/>
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                        id="a20"
                        x3="14.35454789"
                        xFract="0.7844825"
                        y3="7.99676236"
                        yFract="0.72413999"
                        z3="1.52317715"
                        zFract="0.0631"/>
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                        id="a21"
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                        xFract="0.1077575"
                        y3="1.52317719"
                        yFract="0.13793001"
                        z3="1.90409214"
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                        id="a22"
                        x3="6.15192892"
                        xFract="0.3577575"
                        y3="1.52317719"
                        yFract="0.13793001"
                        z3="1.90409214"
                        zFract="0.07888"/>
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                        id="a23"
                        x3="10.25322868"
                        xFract="0.6077575"
                        y3="1.52317719"
                        yFract="0.13793001"
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                        zFract="0.07888"/>
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                        id="a24"
                        x3="14.35452844"
                        xFract="0.8577575"
                        y3="1.52317719"
                        yFract="0.13793001"
                        z3="1.90409214"
                        zFract="0.07888"/>
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                        id="a25"
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                        xFract="0.181035"
                        y3="6.09270852"
                        yFract="0.55172002"
                        z3="2.28476573"
                        zFract="0.09465"/>
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                        id="a26"
                        x3="8.2025986"
                        xFract="0.431035"
                        y3="6.09270852"
                        yFract="0.55172002"
                        z3="2.28476573"
                        zFract="0.09465"/>
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                        id="a27"
                        x3="12.30389837"
                        xFract="0.681035"
                        y3="6.09270852"
                        yFract="0.55172002"
                        z3="2.28476573"
                        zFract="0.09465"/>
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                        id="a28"
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                        xFract="0.931035"
                        y3="6.09270852"
                        yFract="0.55172002"
                        z3="2.28476573"
                        zFract="0.09465"/>
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                        y3="10.66235018"
                        yFract="0.96552002"
                        z3="2.66568072"
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                        id="a32"
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                        xFract="0.75431"
                        y3="10.66235018"
                        yFract="0.96552002"
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                        yFract="0.37931001"
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                        id="a37"
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                        xFract="0.1508625"
                        y3="8.75829579"
                        yFract="0.7931"
                        z3="3.42726953"
                        zFract="0.14198001"/>
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                        id="a38"
                        x3="8.20259814"
                        xFract="0.4008625"
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                  <bond atomRefs2="a59 a87" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a78" order="S"/>
                  <bond atomRefs2="a59 a66" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a68" order="S"/>
                  <bond atomRefs2="a60 a67" order="S"/>
                  <bond atomRefs2="a60 a79" order="S"/>
                  <bond atomRefs2="a61 a89" order="S"/>
                  <bond atomRefs2="a61 a81" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
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                  <bond atomRefs2="a62 a70" order="S"/>
                  <bond atomRefs2="a62 a90" order="S"/>
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                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a82" order="S"/>
                  <bond atomRefs2="a62 a74" order="S"/>
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                  <bond atomRefs2="a64 a71" order="S"/>
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                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a79 a100" order="S"/>
                  <bond atomRefs2="a80 a88" order="S"/>
                  <bond atomRefs2="a80 a100" order="S"/>
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                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a82 a90" order="S"/>
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                  <bond atomRefs2="a83 a115" order="S"/>
                  <bond atomRefs2="a83 a92" order="S"/>
                  <bond atomRefs2="a83 a114" order="S"/>
                  <bond atomRefs2="a83 a91" order="S"/>
                  <bond atomRefs2="a83 a95" order="S"/>
                  <bond atomRefs2="a84 a92" order="S"/>
                  <bond atomRefs2="a84 a96" order="S"/>
                  <bond atomRefs2="a85 a93" order="S"/>
                  <bond atomRefs2="a86 a94" order="S"/>
                  <bond atomRefs2="a86 a93" order="S"/>
                  <bond atomRefs2="a87 a95" order="S"/>
                  <bond atomRefs2="a87 a94" order="S"/>
                  <bond atomRefs2="a88 a96" order="S"/>
                  <bond atomRefs2="a88 a100" order="S"/>
                  <bond atomRefs2="a88 a95" order="S"/>
                  <bond atomRefs2="a89 a97" order="S"/>
                  <bond atomRefs2="a89 a98" order="S"/>
                  <bond atomRefs2="a90 a98" order="S"/>
                  <bond atomRefs2="a90 a99" order="S"/>
                  <bond atomRefs2="a91 a114" order="S"/>
                  <bond atomRefs2="a91 a115" order="S"/>
                  <bond atomRefs2="a91 a99" order="S"/>
                  <bond atomRefs2="a92 a115" order="S"/>
                  <bond atomRefs2="a94 a114" order="S"/>
                  <bond atomRefs2="a95 a114" order="S"/>
                  <bond atomRefs2="a101 a105" order="S"/>
                  <bond atomRefs2="a101 a104" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a102 a106" order="S"/>
                  <bond atomRefs2="a102 a107" order="S"/>
                  <bond atomRefs2="a102 a108" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a103 a109" order="S"/>
                  <bond atomRefs2="a103 a113" order="S"/>
                  <bond atomRefs2="a104 a112" order="S"/>
                  <bond atomRefs2="a106 a114" order="S"/>
                  <bond atomRefs2="a110 a113" order="S"/>
                  <bond atomRefs2="a111 a113" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
               </bondArray>
               <formula concise="C3H6Au102NO2S">
                  <atomArray count="3 6 102 1 2 1" elementType="C H Au N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">20204.690699999985</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-02</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">1163.0000</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">0.10</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 Au 04Oct2007|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE S 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE Au 04Oct2007</array>
                  <array dictRef="cc:atomType" size="7">Au C O S H N Au</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">196.966 12.011 16.000 32.066 1.000 14.001 196.966</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">11.000 4.000 6.000 6.000 1.000 5.000 11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">100 3 2 1 6 1 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-433.79935457</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-433.79239877</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-433.79703597</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.0221</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7600859E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">16.405199</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.23190056471268</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.139099</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">79.48</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="4.10132023"
                        xFract="0.24138001"
                        y3="0.7616438"
                        yFract="0.06897"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="8.20261998"
                        xFract="0.49138001"
                        y3="0.7616438"
                        yFract="0.06897"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="12.30391973"
                        xFract="0.74138001"
                        y3="0.7616438"
                        yFract="0.06897"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="16.40521948"
                        xFract="0.99138001"
                        y3="0.7616438"
                        yFract="0.06897"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="2.05064897"
                        xFract="0.064655"
                        y3="5.3311753"
                        yFract="0.48276001"
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                  <bond atomRefs2="a72 a84" order="S"/>
                  <bond atomRefs2="a73 a93" order="S"/>
                  <bond atomRefs2="a73 a81" order="S"/>
                  <bond atomRefs2="a74 a86" order="S"/>
                  <bond atomRefs2="a74 a94" order="S"/>
                  <bond atomRefs2="a74 a93" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a74 a82" order="S"/>
                  <bond atomRefs2="a75 a87" order="S"/>
                  <bond atomRefs2="a75 a95" order="S"/>
                  <bond atomRefs2="a75 a114" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a75 a94" order="S"/>
                  <bond atomRefs2="a76 a88" order="S"/>
                  <bond atomRefs2="a76 a96" order="S"/>
                  <bond atomRefs2="a76 a95" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a77 a86" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a78 a87" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a80 a88" order="S"/>
                  <bond atomRefs2="a81 a90" order="S"/>
                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a81 a93" order="S"/>
                  <bond atomRefs2="a82 a106" order="S"/>
                  <bond atomRefs2="a82 a90" order="S"/>
                  <bond atomRefs2="a82 a91" order="S"/>
                  <bond atomRefs2="a83 a115" order="S"/>
                  <bond atomRefs2="a83 a92" order="S"/>
                  <bond atomRefs2="a83 a114" order="S"/>
                  <bond atomRefs2="a83 a95" order="S"/>
                  <bond atomRefs2="a84 a92" order="S"/>
                  <bond atomRefs2="a84 a96" order="S"/>
                  <bond atomRefs2="a85 a93" order="S"/>
                  <bond atomRefs2="a86 a94" order="S"/>
                  <bond atomRefs2="a86 a93" order="S"/>
                  <bond atomRefs2="a87 a95" order="S"/>
                  <bond atomRefs2="a87 a94" order="S"/>
                  <bond atomRefs2="a88 a96" order="S"/>
                  <bond atomRefs2="a88 a95" order="S"/>
                  <bond atomRefs2="a89 a98" order="S"/>
                  <bond atomRefs2="a89 a97" order="S"/>
                  <bond atomRefs2="a90 a98" order="S"/>
                  <bond atomRefs2="a90 a99" order="S"/>
                  <bond atomRefs2="a91 a115" order="S"/>
                  <bond atomRefs2="a91 a100" order="S"/>
                  <bond atomRefs2="a91 a99" order="S"/>
                  <bond atomRefs2="a92 a115" order="S"/>
                  <bond atomRefs2="a92 a100" order="S"/>
                  <bond atomRefs2="a94 a114" order="S"/>
                  <bond atomRefs2="a95 a114" order="S"/>
                  <bond atomRefs2="a100 a115" order="S"/>
                  <bond atomRefs2="a101 a105" order="S"/>
                  <bond atomRefs2="a101 a104" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a102 a107" order="S"/>
                  <bond atomRefs2="a102 a106" order="S"/>
                  <bond atomRefs2="a102 a108" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a103 a109" order="S"/>
                  <bond atomRefs2="a103 a113" order="S"/>
                  <bond atomRefs2="a104 a112" order="S"/>
                  <bond atomRefs2="a106 a114" order="S"/>
                  <bond atomRefs2="a110 a113" order="S"/>
                  <bond atomRefs2="a111 a113" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
               </bondArray>
               <formula concise="C3H6Au102NO2S">
                  <atomArray count="3 6 102 1 2 1" elementType="C H Au N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">20204.690699999985</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
